TY  - JOUR
AU  - Pavlović, Radoslav Z.
AU  - Mitrović, Aleksandra D.
AU  - Coldren, William H.
AU  - Bjelaković, Mira S.
AU  - Hadad, Christopher M.
AU  - Maslak, Veselin
AU  - Milić, Dragana
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2105
AB  - The reactivity of the C-2v-symmetric pentakisadduct of C-60 with azomethine ylides and conjugated dienes was studied experimentally and computationally. This derivative possesses four [6,6] double bonds, each with unique electrophilicity. The Diels-Alder reaction studied is a regiospecific, kinetically and thermodynamically guided [4 + 2] process producing [5:1]-hexaadducts with an octahedral addition pattern. The kinetically controlled Prato reaction gives a mixture of regioisomeric [5:1]-hexaadducts. The synthesis of geometrically well-defined supramolecular architectures may benefit from these new types of highly functionalized [5:1]-hexaadducts.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Organic Chemistry
T1  - Cycloaddition Reactions of Azomethine Ylides and 1,3-Dienes on the C-2v-Symmetrical Pentakisadduct of C-60
VL  - 83
IS  - 4
SP  - 2166
EP  - 2172
DO  - 10.1021/acs.joc.7b03083
ER  - 

@article{
author = "Pavlović, Radoslav Z. and Mitrović, Aleksandra D. and Coldren, William H. and Bjelaković, Mira S. and Hadad, Christopher M. and Maslak, Veselin and Milić, Dragana",
year = "2018",
abstract = "The reactivity of the C-2v-symmetric pentakisadduct of C-60 with azomethine ylides and conjugated dienes was studied experimentally and computationally. This derivative possesses four [6,6] double bonds, each with unique electrophilicity. The Diels-Alder reaction studied is a regiospecific, kinetically and thermodynamically guided [4 + 2] process producing [5:1]-hexaadducts with an octahedral addition pattern. The kinetically controlled Prato reaction gives a mixture of regioisomeric [5:1]-hexaadducts. The synthesis of geometrically well-defined supramolecular architectures may benefit from these new types of highly functionalized [5:1]-hexaadducts.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Organic Chemistry",
title = "Cycloaddition Reactions of Azomethine Ylides and 1,3-Dienes on the C-2v-Symmetrical Pentakisadduct of C-60",
volume = "83",
number = "4",
pages = "2166-2172",
doi = "10.1021/acs.joc.7b03083"
}

Pavlović, R. Z., Mitrović, A. D., Coldren, W. H., Bjelaković, M. S., Hadad, C. M., Maslak, V.,& Milić, D.. (2018). Cycloaddition Reactions of Azomethine Ylides and 1,3-Dienes on the C-2v-Symmetrical Pentakisadduct of C-60. in Journal of Organic Chemistry
Amer Chemical Soc, Washington., 83(4), 2166-2172.
https://doi.org/10.1021/acs.joc.7b03083

Pavlović RZ, Mitrović AD, Coldren WH, Bjelaković MS, Hadad CM, Maslak V, Milić D. Cycloaddition Reactions of Azomethine Ylides and 1,3-Dienes on the C-2v-Symmetrical Pentakisadduct of C-60. in Journal of Organic Chemistry. 2018;83(4):2166-2172.
doi:10.1021/acs.joc.7b03083 .

Pavlović, Radoslav Z., Mitrović, Aleksandra D., Coldren, William H., Bjelaković, Mira S., Hadad, Christopher M., Maslak, Veselin, Milić, Dragana, "Cycloaddition Reactions of Azomethine Ylides and 1,3-Dienes on the C-2v-Symmetrical Pentakisadduct of C-60" in Journal of Organic Chemistry, 83, no. 4 (2018):2166-2172,
https://doi.org/10.1021/acs.joc.7b03083 . .

TY  - JOUR
AU  - Korvinson, Kirill A.
AU  - Hargenrader, George N.
AU  - Stevanović, Jelena
AU  - Xie, Yun
AU  - Joseph, Jojo
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Glušač, Ksenija D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3541
AB  - The triplet excited-state formation efficiency in a flavin derivative was increased by the introduction of iodine into the molecular framework. The transient absorption measurements showed that the intersystem crossing rate was 1.1 X 10(10) s(-1) significantly faster than in the parent flavin compound. Furthermore, the photocatalytic efficiency of iodoflavin was evaluated using the oxidation of benzyl alcohol as a model reaction. The benzaldehyde product yields were higher when iodoflavin was used as a photocatalyst, showing that the increased triplet yield directly translates into improved photocatalysis. The iodoflavin catalyst also allowed the use of higher substrate concentrations (since the undesired electron transfer from singlet excited state was minimized), which is expected to improve the practical aspects of photocatalysis by flavins.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
T1  - Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement
VL  - 120
IS  - 37
SP  - 7294
EP  - 7300
DO  - 10.1021/acs.jpca.6b08405
ER  - 

@article{
author = "Korvinson, Kirill A. and Hargenrader, George N. and Stevanović, Jelena and Xie, Yun and Joseph, Jojo and Maslak, Veselin and Hadad, Christopher M. and Glušač, Ksenija D.",
year = "2016",
abstract = "The triplet excited-state formation efficiency in a flavin derivative was increased by the introduction of iodine into the molecular framework. The transient absorption measurements showed that the intersystem crossing rate was 1.1 X 10(10) s(-1) significantly faster than in the parent flavin compound. Furthermore, the photocatalytic efficiency of iodoflavin was evaluated using the oxidation of benzyl alcohol as a model reaction. The benzaldehyde product yields were higher when iodoflavin was used as a photocatalyst, showing that the increased triplet yield directly translates into improved photocatalysis. The iodoflavin catalyst also allowed the use of higher substrate concentrations (since the undesired electron transfer from singlet excited state was minimized), which is expected to improve the practical aspects of photocatalysis by flavins.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th",
title = "Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement",
volume = "120",
number = "37",
pages = "7294-7300",
doi = "10.1021/acs.jpca.6b08405"
}

Korvinson, K. A., Hargenrader, G. N., Stevanović, J., Xie, Y., Joseph, J., Maslak, V., Hadad, C. M.,& Glušač, K. D.. (2016). Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
Amer Chemical Soc, Washington., 120(37), 7294-7300.
https://doi.org/10.1021/acs.jpca.6b08405

Korvinson KA, Hargenrader GN, Stevanović J, Xie Y, Joseph J, Maslak V, Hadad CM, Glušač KD. Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th. 2016;120(37):7294-7300.
doi:10.1021/acs.jpca.6b08405 .

Korvinson, Kirill A., Hargenrader, George N., Stevanović, Jelena, Xie, Yun, Joseph, Jojo, Maslak, Veselin, Hadad, Christopher M., Glušač, Ksenija D., "Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement" in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th, 120, no. 37 (2016):7294-7300,
https://doi.org/10.1021/acs.jpca.6b08405 . .

TY  - DATA
AU  - Korvinson, Kirill A.
AU  - Hargenrader, George N.
AU  - Stevanović, Jelena
AU  - Xie, Yun
AU  - Joseph, Jojo
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Glušač, Ksenija D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3542
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
T1  - Supplementary material for the article: Korvinson, K. A.; Hargenrader, G. N.; Stevanovic, J.; Xie, Y.; Joseph, J.; Maslak, V.; Hadad, 
C. M.; Glusac, K. D. Improved Flavin-Based Catalytic Photooxidation of Alcohols through 
Intersystem Crossing Rate Enhancement. Journal of Physical Chemistry A 2016, 120 (37), 
7294–7300. https://doi.org/10.1021/acs.jpca.6b08405
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3542
ER  - 

@misc{
author = "Korvinson, Kirill A. and Hargenrader, George N. and Stevanović, Jelena and Xie, Yun and Joseph, Jojo and Maslak, Veselin and Hadad, Christopher M. and Glušač, Ksenija D.",
year = "2016",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th",
title = "Supplementary material for the article: Korvinson, K. A.; Hargenrader, G. N.; Stevanovic, J.; Xie, Y.; Joseph, J.; Maslak, V.; Hadad, 
C. M.; Glusac, K. D. Improved Flavin-Based Catalytic Photooxidation of Alcohols through 
Intersystem Crossing Rate Enhancement. Journal of Physical Chemistry A 2016, 120 (37), 
7294–7300. https://doi.org/10.1021/acs.jpca.6b08405",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3542"
}

Korvinson, K. A., Hargenrader, G. N., Stevanović, J., Xie, Y., Joseph, J., Maslak, V., Hadad, C. M.,& Glušač, K. D.. (2016). Supplementary material for the article: Korvinson, K. A.; Hargenrader, G. N.; Stevanovic, J.; Xie, Y.; Joseph, J.; Maslak, V.; Hadad, 
C. M.; Glusac, K. D. Improved Flavin-Based Catalytic Photooxidation of Alcohols through 
Intersystem Crossing Rate Enhancement. Journal of Physical Chemistry A 2016, 120 (37), 
7294–7300. https://doi.org/10.1021/acs.jpca.6b08405. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3542

Korvinson KA, Hargenrader GN, Stevanović J, Xie Y, Joseph J, Maslak V, Hadad CM, Glušač KD. Supplementary material for the article: Korvinson, K. A.; Hargenrader, G. N.; Stevanovic, J.; Xie, Y.; Joseph, J.; Maslak, V.; Hadad, 
C. M.; Glusac, K. D. Improved Flavin-Based Catalytic Photooxidation of Alcohols through 
Intersystem Crossing Rate Enhancement. Journal of Physical Chemistry A 2016, 120 (37), 
7294–7300. https://doi.org/10.1021/acs.jpca.6b08405. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3542 .

Korvinson, Kirill A., Hargenrader, George N., Stevanović, Jelena, Xie, Yun, Joseph, Jojo, Maslak, Veselin, Hadad, Christopher M., Glušač, Ksenija D., "Supplementary material for the article: Korvinson, K. A.; Hargenrader, G. N.; Stevanovic, J.; Xie, Y.; Joseph, J.; Maslak, V.; Hadad, 
C. M.; Glusac, K. D. Improved Flavin-Based Catalytic Photooxidation of Alcohols through 
Intersystem Crossing Rate Enhancement. Journal of Physical Chemistry A 2016, 120 (37), 
7294–7300. https://doi.org/10.1021/acs.jpca.6b08405" in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3542 .

TY  - JOUR
AU  - Korvinson, Kirill A.
AU  - Hargenrader, George N.
AU  - Stevanović, Jelena
AU  - Xie, Yun
AU  - Joseph, Jojo
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Glušač, Ksenija D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2315
AB  - The triplet excited-state formation efficiency in a flavin derivative was increased by the introduction of iodine into the molecular framework. The transient absorption measurements showed that the intersystem crossing rate was 1.1 X 10(10) s(-1) significantly faster than in the parent flavin compound. Furthermore, the photocatalytic efficiency of iodoflavin was evaluated using the oxidation of benzyl alcohol as a model reaction. The benzaldehyde product yields were higher when iodoflavin was used as a photocatalyst, showing that the increased triplet yield directly translates into improved photocatalysis. The iodoflavin catalyst also allowed the use of higher substrate concentrations (since the undesired electron transfer from singlet excited state was minimized), which is expected to improve the practical aspects of photocatalysis by flavins.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
T1  - Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement
VL  - 120
IS  - 37
SP  - 7294
EP  - 7300
DO  - 10.1021/acs.jpca.6b08405
ER  - 

@article{
author = "Korvinson, Kirill A. and Hargenrader, George N. and Stevanović, Jelena and Xie, Yun and Joseph, Jojo and Maslak, Veselin and Hadad, Christopher M. and Glušač, Ksenija D.",
year = "2016",
abstract = "The triplet excited-state formation efficiency in a flavin derivative was increased by the introduction of iodine into the molecular framework. The transient absorption measurements showed that the intersystem crossing rate was 1.1 X 10(10) s(-1) significantly faster than in the parent flavin compound. Furthermore, the photocatalytic efficiency of iodoflavin was evaluated using the oxidation of benzyl alcohol as a model reaction. The benzaldehyde product yields were higher when iodoflavin was used as a photocatalyst, showing that the increased triplet yield directly translates into improved photocatalysis. The iodoflavin catalyst also allowed the use of higher substrate concentrations (since the undesired electron transfer from singlet excited state was minimized), which is expected to improve the practical aspects of photocatalysis by flavins.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th",
title = "Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement",
volume = "120",
number = "37",
pages = "7294-7300",
doi = "10.1021/acs.jpca.6b08405"
}

Korvinson, K. A., Hargenrader, G. N., Stevanović, J., Xie, Y., Joseph, J., Maslak, V., Hadad, C. M.,& Glušač, K. D.. (2016). Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
Amer Chemical Soc, Washington., 120(37), 7294-7300.
https://doi.org/10.1021/acs.jpca.6b08405

Korvinson KA, Hargenrader GN, Stevanović J, Xie Y, Joseph J, Maslak V, Hadad CM, Glušač KD. Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th. 2016;120(37):7294-7300.
doi:10.1021/acs.jpca.6b08405 .

Korvinson, Kirill A., Hargenrader, George N., Stevanović, Jelena, Xie, Yun, Joseph, Jojo, Maslak, Veselin, Hadad, Christopher M., Glušač, Ksenija D., "Improved Flavin-Based Catalytic Photooxidation of Alcohols through Intersystem Crossing Rate Enhancement" in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th, 120, no. 37 (2016):7294-7300,
https://doi.org/10.1021/acs.jpca.6b08405 . .

TY  - DATA
AU  - Chen, Shigui
AU  - Ruan, Yian
AU  - Brown, Jason D.
AU  - Gallucci, Judith
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3469
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Supplementary data for article: Chen, S.; Ruan, Y.; Brown, J. D.; Gallucci, J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. Journal of the American Chemical Society 2013, 135 (40), 14964–14967. https://doi.org/10.1021/ja408585j
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3469
ER  - 

@misc{
author = "Chen, Shigui and Ruan, Yian and Brown, Jason D. and Gallucci, Judith and Maslak, Veselin and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2013",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Supplementary data for article: Chen, S.; Ruan, Y.; Brown, J. D.; Gallucci, J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. Journal of the American Chemical Society 2013, 135 (40), 14964–14967. https://doi.org/10.1021/ja408585j",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3469"
}

Chen, S., Ruan, Y., Brown, J. D., Gallucci, J., Maslak, V., Hadad, C. M.,& Bađić, J. D.. (2013). Supplementary data for article: Chen, S.; Ruan, Y.; Brown, J. D.; Gallucci, J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. Journal of the American Chemical Society 2013, 135 (40), 14964–14967. https://doi.org/10.1021/ja408585j. in Journal of the American Chemical Society
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3469

Chen S, Ruan Y, Brown JD, Gallucci J, Maslak V, Hadad CM, Bađić JD. Supplementary data for article: Chen, S.; Ruan, Y.; Brown, J. D.; Gallucci, J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. Journal of the American Chemical Society 2013, 135 (40), 14964–14967. https://doi.org/10.1021/ja408585j. in Journal of the American Chemical Society. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3469 .

Chen, Shigui, Ruan, Yian, Brown, Jason D., Gallucci, Judith, Maslak, Veselin, Hadad, Christopher M., Bađić, Jovica D., "Supplementary data for article: Chen, S.; Ruan, Y.; Brown, J. D.; Gallucci, J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. Journal of the American Chemical Society 2013, 135 (40), 14964–14967. https://doi.org/10.1021/ja408585j" in Journal of the American Chemical Society (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3469 .

TY  - DATA
AU  - Ruan, Yian
AU  - Taha, Hashem A.
AU  - Yoder, Ryan J.
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3556
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys
T1  - Supplementary data for article: Ruan, Y.; Taha, H. A.; Yoder, R. J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys 2013, 117 (11), 3240–3249. https://doi.org/10.1021/jp401841w
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3556
ER  - 

@misc{
author = "Ruan, Yian and Taha, Hashem A. and Yoder, Ryan J. and Maslak, Veselin and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2013",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys",
title = "Supplementary data for article: Ruan, Y.; Taha, H. A.; Yoder, R. J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys 2013, 117 (11), 3240–3249. https://doi.org/10.1021/jp401841w",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3556"
}

Ruan, Y., Taha, H. A., Yoder, R. J., Maslak, V., Hadad, C. M.,& Bađić, J. D.. (2013). Supplementary data for article: Ruan, Y.; Taha, H. A.; Yoder, R. J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys 2013, 117 (11), 3240–3249. https://doi.org/10.1021/jp401841w. in Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3556

Ruan Y, Taha HA, Yoder RJ, Maslak V, Hadad CM, Bađić JD. Supplementary data for article: Ruan, Y.; Taha, H. A.; Yoder, R. J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys 2013, 117 (11), 3240–3249. https://doi.org/10.1021/jp401841w. in Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3556 .

Ruan, Yian, Taha, Hashem A., Yoder, Ryan J., Maslak, Veselin, Hadad, Christopher M., Bađić, Jovica D., "Supplementary data for article: Ruan, Y.; Taha, H. A.; Yoder, R. J.; Maslak, V.; Hadad, C. M.; Bađić, J. D. The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys 2013, 117 (11), 3240–3249. https://doi.org/10.1021/jp401841w" in Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3556 .

TY  - JOUR
AU  - Chen, Shigui
AU  - Ruan, Yian
AU  - Brown, Jason D.
AU  - Gallucci, Judith
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1427
AB  - We designed basket 1 to comprise a C-3-symmetric hydrophobic cage (477 angstrom(3)) at its southern edge and three polar ammonium caps at the northern edge. This amphiphilic molecule was observed to assemble into large unilamellar vesicles (350 nm, TEM) in water and thereby entrap dimethyl phenylphosphonate (184 angstrom(3)) in its cavity (K-app = (1.97 +/- 0.02) X 10(3) M-1). The entrapment of the organophosphonate, akin to soman in size (186 angstrom(3)), triggers the transformation of the vesicular material into nanoparticles (100 nm,of type 1 in their bilayer membrane, are unique assemblies and important for obtaining novel sensing devices.
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents
VL  - 135
IS  - 40
SP  - 14964
EP  - 14967
DO  - 10.1021/ja408585j
ER  - 

@article{
author = "Chen, Shigui and Ruan, Yian and Brown, Jason D. and Gallucci, Judith and Maslak, Veselin and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2013",
abstract = "We designed basket 1 to comprise a C-3-symmetric hydrophobic cage (477 angstrom(3)) at its southern edge and three polar ammonium caps at the northern edge. This amphiphilic molecule was observed to assemble into large unilamellar vesicles (350 nm, TEM) in water and thereby entrap dimethyl phenylphosphonate (184 angstrom(3)) in its cavity (K-app = (1.97 +/- 0.02) X 10(3) M-1). The entrapment of the organophosphonate, akin to soman in size (186 angstrom(3)), triggers the transformation of the vesicular material into nanoparticles (100 nm,of type 1 in their bilayer membrane, are unique assemblies and important for obtaining novel sensing devices.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents",
volume = "135",
number = "40",
pages = "14964-14967",
doi = "10.1021/ja408585j"
}

Chen, S., Ruan, Y., Brown, J. D., Gallucci, J., Maslak, V., Hadad, C. M.,& Bađić, J. D.. (2013). Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 135(40), 14964-14967.
https://doi.org/10.1021/ja408585j

Chen S, Ruan Y, Brown JD, Gallucci J, Maslak V, Hadad CM, Bađić JD. Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents. in Journal of the American Chemical Society. 2013;135(40):14964-14967.
doi:10.1021/ja408585j .

Chen, Shigui, Ruan, Yian, Brown, Jason D., Gallucci, Judith, Maslak, Veselin, Hadad, Christopher M., Bađić, Jovica D., "Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents" in Journal of the American Chemical Society, 135, no. 40 (2013):14964-14967,
https://doi.org/10.1021/ja408585j . .

TY  - JOUR
AU  - Ruan, Yian
AU  - Taha, Hashem A.
AU  - Yoder, Ryan J.
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1619
AB  - We designed, prepared, and characterized three cup-shaped cavitands 1-3 for trapping organophosphonates (O=PR(OR')(2), 118-197 A3) whose shape and size correspond to G-type chemical warfare agents (132-186 A(3)). With the assistance of computational (molecular dynamics) and experimental CH NMR spectroscopy) methods, we found that host [1-H-3](3+) orients its protonated histamine residues at the rim outside the cavity, in bulk water. In this unfolded form, the cavitand traps a series of organophosphonates 5-13 (K-app = 87 +/- 1 to 321 +/- 6 M-1 at 298.0 K), thereby placing the P-CH3 functional group in the inner space of the host. A comparison of experimental and computed H-1 NMR chemical shifts of both hosts and guests allowed us to derive structure activity relationships and deduce that, upon the complexation, the more sizable P OR functional groups in guests drive organophosphonates to the northern portion of the basket [1-H-3](3+). This, in turn, causes a displacement of the guest's P-CH3 group and a contraction of the cupshaped scaffold. The proposed induced-fit model of the recognition is important for turning these modular hosts into useful receptors capable of a selective detection/degradation of organophosphorus nerve agents.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys
T1  - The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media
VL  - 117
IS  - 11
SP  - 3240
EP  - 3249
DO  - 10.1021/jp401841w
ER  - 

@article{
author = "Ruan, Yian and Taha, Hashem A. and Yoder, Ryan J. and Maslak, Veselin and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2013",
abstract = "We designed, prepared, and characterized three cup-shaped cavitands 1-3 for trapping organophosphonates (O=PR(OR')(2), 118-197 A3) whose shape and size correspond to G-type chemical warfare agents (132-186 A(3)). With the assistance of computational (molecular dynamics) and experimental CH NMR spectroscopy) methods, we found that host [1-H-3](3+) orients its protonated histamine residues at the rim outside the cavity, in bulk water. In this unfolded form, the cavitand traps a series of organophosphonates 5-13 (K-app = 87 +/- 1 to 321 +/- 6 M-1 at 298.0 K), thereby placing the P-CH3 functional group in the inner space of the host. A comparison of experimental and computed H-1 NMR chemical shifts of both hosts and guests allowed us to derive structure activity relationships and deduce that, upon the complexation, the more sizable P OR functional groups in guests drive organophosphonates to the northern portion of the basket [1-H-3](3+). This, in turn, causes a displacement of the guest's P-CH3 group and a contraction of the cupshaped scaffold. The proposed induced-fit model of the recognition is important for turning these modular hosts into useful receptors capable of a selective detection/degradation of organophosphorus nerve agents.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys",
title = "The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media",
volume = "117",
number = "11",
pages = "3240-3249",
doi = "10.1021/jp401841w"
}

Ruan, Y., Taha, H. A., Yoder, R. J., Maslak, V., Hadad, C. M.,& Bađić, J. D.. (2013). The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. in Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys
Amer Chemical Soc, Washington., 117(11), 3240-3249.
https://doi.org/10.1021/jp401841w

Ruan Y, Taha HA, Yoder RJ, Maslak V, Hadad CM, Bađić JD. The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media. in Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys. 2013;117(11):3240-3249.
doi:10.1021/jp401841w .

Ruan, Yian, Taha, Hashem A., Yoder, Ryan J., Maslak, Veselin, Hadad, Christopher M., Bađić, Jovica D., "The Prospect of Selective Recognition of Nerve Agents with Modular Basket-like Hosts. A Structure-Activity Study of the Entrapment of a Series of Organophosphonates in Aqueous Media" in Journal of Physical Chemistry. Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophys, 117, no. 11 (2013):3240-3249,
https://doi.org/10.1021/jp401841w . .

TY  - JOUR
AU  - Yan, Zhiqing
AU  - McCracken, Troy
AU  - Xia, Shijing
AU  - Maslak, Veselin
AU  - Gallucci, Judith
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2008
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/899
AB  - [GRAPHICS] The supramolecular assistance to Pd(0)/Cu(I)-catalyzed cyclotrimerization of stannylated norbornene 7 has been investigated to give molecular bowl 1(syn) in a stereoselective fashion. Following a divergent strategy, racemic norbornene 7 was synthesized in satisfactory yield. Self-coupling, promoted by Pd(0)/Cu(I) catalysis acting in synergy with CsF, yielded molecular bowl 1(syn) in a moderate 30% yield. The reaction diastereoselectivity is affected by the concentration of Cu(I) and Cs+: increasing quantities of the cations enhanced the synlanti ratio of the isolated cyclotrimer from statistical (1:3) to a more desirable (4.5:1) ratio, in favor of the molecular bowl 1(syn) H-1 NMR spectroscopic studies suggested the coordinating affinity of 1(syn) toward transition metals Cu(I), Ag(I), and Au(I), to account for the observed templation effect. In particular, the tridentate 1(syn) has been shown to bind to one Ag(I) cation in the assembly process that is driven with enthalpy (Delta H-0 = - 19 +/- 2 kcal/mol, Delta S-0 = -45 eu). The complete coordination was not cooperative, and was hypothesized to be impeded with the adverse entropy. Accordingly, density functional theory (BP86) calculations of 1(syn) and its mono-, bis-, and tris-Ag(I) complexes suggested that the coordination of one to three silver cations is highly exothermic. The calculations also revealed that the bowl constriction is necessary for the aromatic arms to become preorganized and bind to a silver cation(s) (Delta E approximate to 8 kcal/mol). Ultimately, Ag(I) has been shown to assist the diastereoselective formation of lending support to the notion, of template-directed synthesis.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Organic Chemistry
T1  - Supramolecular catalysis at work: Diastereoselective synthesis of a molecular bowl with dynamic inner space
VL  - 73
IS  - 2
SP  - 355
EP  - 363
DO  - 10.1021/jo701538g
ER  - 

@article{
author = "Yan, Zhiqing and McCracken, Troy and Xia, Shijing and Maslak, Veselin and Gallucci, Judith and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2008",
abstract = "[GRAPHICS] The supramolecular assistance to Pd(0)/Cu(I)-catalyzed cyclotrimerization of stannylated norbornene 7 has been investigated to give molecular bowl 1(syn) in a stereoselective fashion. Following a divergent strategy, racemic norbornene 7 was synthesized in satisfactory yield. Self-coupling, promoted by Pd(0)/Cu(I) catalysis acting in synergy with CsF, yielded molecular bowl 1(syn) in a moderate 30% yield. The reaction diastereoselectivity is affected by the concentration of Cu(I) and Cs+: increasing quantities of the cations enhanced the synlanti ratio of the isolated cyclotrimer from statistical (1:3) to a more desirable (4.5:1) ratio, in favor of the molecular bowl 1(syn) H-1 NMR spectroscopic studies suggested the coordinating affinity of 1(syn) toward transition metals Cu(I), Ag(I), and Au(I), to account for the observed templation effect. In particular, the tridentate 1(syn) has been shown to bind to one Ag(I) cation in the assembly process that is driven with enthalpy (Delta H-0 = - 19 +/- 2 kcal/mol, Delta S-0 = -45 eu). The complete coordination was not cooperative, and was hypothesized to be impeded with the adverse entropy. Accordingly, density functional theory (BP86) calculations of 1(syn) and its mono-, bis-, and tris-Ag(I) complexes suggested that the coordination of one to three silver cations is highly exothermic. The calculations also revealed that the bowl constriction is necessary for the aromatic arms to become preorganized and bind to a silver cation(s) (Delta E approximate to 8 kcal/mol). Ultimately, Ag(I) has been shown to assist the diastereoselective formation of lending support to the notion, of template-directed synthesis.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Organic Chemistry",
title = "Supramolecular catalysis at work: Diastereoselective synthesis of a molecular bowl with dynamic inner space",
volume = "73",
number = "2",
pages = "355-363",
doi = "10.1021/jo701538g"
}

Yan, Z., McCracken, T., Xia, S., Maslak, V., Gallucci, J., Hadad, C. M.,& Bađić, J. D.. (2008). Supramolecular catalysis at work: Diastereoselective synthesis of a molecular bowl with dynamic inner space. in Journal of Organic Chemistry
Amer Chemical Soc, Washington., 73(2), 355-363.
https://doi.org/10.1021/jo701538g

Yan Z, McCracken T, Xia S, Maslak V, Gallucci J, Hadad CM, Bađić JD. Supramolecular catalysis at work: Diastereoselective synthesis of a molecular bowl with dynamic inner space. in Journal of Organic Chemistry. 2008;73(2):355-363.
doi:10.1021/jo701538g .

Yan, Zhiqing, McCracken, Troy, Xia, Shijing, Maslak, Veselin, Gallucci, Judith, Hadad, Christopher M., Bađić, Jovica D., "Supramolecular catalysis at work: Diastereoselective synthesis of a molecular bowl with dynamic inner space" in Journal of Organic Chemistry, 73, no. 2 (2008):355-363,
https://doi.org/10.1021/jo701538g . .

TY  - JOUR
AU  - Wang, Bao-Yu
AU  - Bao, Xiaoguang
AU  - Yan, Zhiqing
AU  - Maslak, Veselin
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2008
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/981
AB  - Molecular basket 1, composed of a semirigid tris-norbornadiene framework and three revolving pyridine-based gates at the rim, has been built to "dynamically" enclose space and as such regulate molecular encapsulation. The gates were shown to fold via intramolecular hydrogen bonding and thereby form a G(3v) symmetrical receptor: the (1)H NMR resonance for the amide N-H protons of the pyridine gates appeared downfield (delta = 10.98 ppm), and the N-H vibrational stretch (IR) was observed at 3176 cm(-1). Accordingly, density functional theory (DFT, B3LYP) investigations revealed for the closed conformers of 1 to be energetically the most stable and dominant. The gearing of the pyridine "gates", about their axis, led to the interconversion of two dynamic enantiomers 1(A) and 1(B) comprising the clockwise and counterclockwise seam of intramolecular hydrogen bonds. Dynamic (1)H NMR spectroscopic measurements and line-shape simulations suggested that the energy barrier of 10.0 kcal/mol (Delta G(A/B)(double dagger), 298 K) is required for the 1(A/B) interconversion, when CCl(4) occupies the cavity of 1. Likewise, the activation free energy for CCl4 departing the basket was found to be 13.1 kcal/mol (Delta G(double dagger), 298 K), whereas the thermodynamic stability of 1:CCl(4) complex was -2.7 kcal/mol (Delta G degrees, 298 K). In view of that, CCI4 (but also (CH(3))(3)CBr) was proposed to escape from, and a molecule of solvent to enter, the basket when the gates rotate about their axis: the exit of CCl(4) requires the activation energy of 12.7 kcal/mol (Delta G(A/B)(double dagger) + Delta G degrees), similar to the experimentally found 13.1 kcal/mol (Delta G(double dagger)).
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - A 3-fold "Butterfly Valve" in Command of the Encapsulation's Kinetic Stability. Molecular Baskets at Work
VL  - 130
IS  - 45
SP  - 15127
EP  - 15133
DO  - 10.1021/ja8041977
ER  - 

@article{
author = "Wang, Bao-Yu and Bao, Xiaoguang and Yan, Zhiqing and Maslak, Veselin and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2008",
abstract = "Molecular basket 1, composed of a semirigid tris-norbornadiene framework and three revolving pyridine-based gates at the rim, has been built to "dynamically" enclose space and as such regulate molecular encapsulation. The gates were shown to fold via intramolecular hydrogen bonding and thereby form a G(3v) symmetrical receptor: the (1)H NMR resonance for the amide N-H protons of the pyridine gates appeared downfield (delta = 10.98 ppm), and the N-H vibrational stretch (IR) was observed at 3176 cm(-1). Accordingly, density functional theory (DFT, B3LYP) investigations revealed for the closed conformers of 1 to be energetically the most stable and dominant. The gearing of the pyridine "gates", about their axis, led to the interconversion of two dynamic enantiomers 1(A) and 1(B) comprising the clockwise and counterclockwise seam of intramolecular hydrogen bonds. Dynamic (1)H NMR spectroscopic measurements and line-shape simulations suggested that the energy barrier of 10.0 kcal/mol (Delta G(A/B)(double dagger), 298 K) is required for the 1(A/B) interconversion, when CCl(4) occupies the cavity of 1. Likewise, the activation free energy for CCl4 departing the basket was found to be 13.1 kcal/mol (Delta G(double dagger), 298 K), whereas the thermodynamic stability of 1:CCl(4) complex was -2.7 kcal/mol (Delta G degrees, 298 K). In view of that, CCI4 (but also (CH(3))(3)CBr) was proposed to escape from, and a molecule of solvent to enter, the basket when the gates rotate about their axis: the exit of CCl(4) requires the activation energy of 12.7 kcal/mol (Delta G(A/B)(double dagger) + Delta G degrees), similar to the experimentally found 13.1 kcal/mol (Delta G(double dagger)).",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "A 3-fold "Butterfly Valve" in Command of the Encapsulation's Kinetic Stability. Molecular Baskets at Work",
volume = "130",
number = "45",
pages = "15127-15133",
doi = "10.1021/ja8041977"
}

Wang, B., Bao, X., Yan, Z., Maslak, V., Hadad, C. M.,& Bađić, J. D.. (2008). A 3-fold "Butterfly Valve" in Command of the Encapsulation's Kinetic Stability. Molecular Baskets at Work. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 130(45), 15127-15133.
https://doi.org/10.1021/ja8041977

Wang B, Bao X, Yan Z, Maslak V, Hadad CM, Bađić JD. A 3-fold "Butterfly Valve" in Command of the Encapsulation's Kinetic Stability. Molecular Baskets at Work. in Journal of the American Chemical Society. 2008;130(45):15127-15133.
doi:10.1021/ja8041977 .

Wang, Bao-Yu, Bao, Xiaoguang, Yan, Zhiqing, Maslak, Veselin, Hadad, Christopher M., Bađić, Jovica D., "A 3-fold "Butterfly Valve" in Command of the Encapsulation's Kinetic Stability. Molecular Baskets at Work" in Journal of the American Chemical Society, 130, no. 45 (2008):15127-15133,
https://doi.org/10.1021/ja8041977 . .

TY  - JOUR
AU  - Yan, Zhiqing
AU  - Xia, Shijing
AU  - Gardlik, Matthew
AU  - Seo, Wanji
AU  - Maslak, Veselin
AU  - Gallucci, Judith
AU  - Hadad, Christopher M.
AU  - Bađić, Jovica D.
PY  - 2007
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/835
AB  - We have investigated Ag(I) mediated folding of a tridentate compound, containing three pyridine flaps tethered to a semirigid scaffold, into a molecular basket, using both experimental and theoretical methods. The basket formation has been shown to be highly favorable in organic media (Delta G degrees = -7.2 kcal/mol), with the assembly process allowing for another ligand to bind preferentially on the outer side.
PB  - Amer Chemical Soc, Washington
T2  - Organic Letters
T1  - Silver(I) mediated folding of a molecular basket
VL  - 9
IS  - 12
SP  - 2301
EP  - 2304
DO  - 10.1021/ol0705595
ER  - 

@article{
author = "Yan, Zhiqing and Xia, Shijing and Gardlik, Matthew and Seo, Wanji and Maslak, Veselin and Gallucci, Judith and Hadad, Christopher M. and Bađić, Jovica D.",
year = "2007",
abstract = "We have investigated Ag(I) mediated folding of a tridentate compound, containing three pyridine flaps tethered to a semirigid scaffold, into a molecular basket, using both experimental and theoretical methods. The basket formation has been shown to be highly favorable in organic media (Delta G degrees = -7.2 kcal/mol), with the assembly process allowing for another ligand to bind preferentially on the outer side.",
publisher = "Amer Chemical Soc, Washington",
journal = "Organic Letters",
title = "Silver(I) mediated folding of a molecular basket",
volume = "9",
number = "12",
pages = "2301-2304",
doi = "10.1021/ol0705595"
}

Yan, Z., Xia, S., Gardlik, M., Seo, W., Maslak, V., Gallucci, J., Hadad, C. M.,& Bađić, J. D.. (2007). Silver(I) mediated folding of a molecular basket. in Organic Letters
Amer Chemical Soc, Washington., 9(12), 2301-2304.
https://doi.org/10.1021/ol0705595

Yan Z, Xia S, Gardlik M, Seo W, Maslak V, Gallucci J, Hadad CM, Bađić JD. Silver(I) mediated folding of a molecular basket. in Organic Letters. 2007;9(12):2301-2304.
doi:10.1021/ol0705595 .

Yan, Zhiqing, Xia, Shijing, Gardlik, Matthew, Seo, Wanji, Maslak, Veselin, Gallucci, Judith, Hadad, Christopher M., Bađić, Jovica D., "Silver(I) mediated folding of a molecular basket" in Organic Letters, 9, no. 12 (2007):2301-2304,
https://doi.org/10.1021/ol0705595 . .

TY  - JOUR
AU  - Maslak, Veselin
AU  - Yan, Z
AU  - Xia, S
AU  - Gallucci, J
AU  - Hadad, Christopher M.
AU  - Badjic, JD
PY  - 2006
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/777
AB  - We have developed a synthesis and examined the conformational behavior and recognition properties of dynamic molecular containers 1-3. As follows from the H-1 NMR dilution, diffusion NMR, and vapor pressure osmometry measurements, compound 1 has a low affinity for intermolecular aggregation and is mostly present in monomeric form in dilute chloroform solutions. Inspecting the O-H chemical shift resonances of 1, 3, and model compound 4 as a function of temperature afforded the Delta delta/delta T coefficients of 17.0, 17.3, and 4.7 ppb K-1, respectively. In combination with the results from variable temperature H-1 NMR and IR measurements, the existence of conformers of 1 and 3 in equilibrium, each having a different extent of hydrogen bonding, was confirmed. Molecular mechanics calculations suggested 1(a) as the most favorable conformation, with three additional conformers, 1(b), 1(c), and 1(d), populating local energy minima. Further optimization of each of the four conformers using semiempirical PM3 and ab initio (HF/6-31G*) methods allowed a determination of their relative free energies and the corresponding Boltzmann population distributions which were heavily weighted toward 1(a). A computed composite IR spectrum of a fraction-weighted mixture of the conformers of 1 reproduced the experimentally observed IR spectrum in its structural features, leading to a conclusion that conformer la indeed dominates the equilibrium. The egg-shaped cavity of 1 (136.6 A(3)) is complementary in size, shape, and electrostatic potential to chloroform (74.9 A(3)). A single-crystal X-ray study of 2 revealed a disordered chloroform molecule positioned inside the cavitand along its C axis.
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Design, synthesis, and conformational dynamics of a gated molecular basket
VL  - 128
IS  - 17
SP  - 5887
EP  - 5894
DO  - 10.1021/ja060534l
ER  - 

@article{
author = "Maslak, Veselin and Yan, Z and Xia, S and Gallucci, J and Hadad, Christopher M. and Badjic, JD",
year = "2006",
abstract = "We have developed a synthesis and examined the conformational behavior and recognition properties of dynamic molecular containers 1-3. As follows from the H-1 NMR dilution, diffusion NMR, and vapor pressure osmometry measurements, compound 1 has a low affinity for intermolecular aggregation and is mostly present in monomeric form in dilute chloroform solutions. Inspecting the O-H chemical shift resonances of 1, 3, and model compound 4 as a function of temperature afforded the Delta delta/delta T coefficients of 17.0, 17.3, and 4.7 ppb K-1, respectively. In combination with the results from variable temperature H-1 NMR and IR measurements, the existence of conformers of 1 and 3 in equilibrium, each having a different extent of hydrogen bonding, was confirmed. Molecular mechanics calculations suggested 1(a) as the most favorable conformation, with three additional conformers, 1(b), 1(c), and 1(d), populating local energy minima. Further optimization of each of the four conformers using semiempirical PM3 and ab initio (HF/6-31G*) methods allowed a determination of their relative free energies and the corresponding Boltzmann population distributions which were heavily weighted toward 1(a). A computed composite IR spectrum of a fraction-weighted mixture of the conformers of 1 reproduced the experimentally observed IR spectrum in its structural features, leading to a conclusion that conformer la indeed dominates the equilibrium. The egg-shaped cavity of 1 (136.6 A(3)) is complementary in size, shape, and electrostatic potential to chloroform (74.9 A(3)). A single-crystal X-ray study of 2 revealed a disordered chloroform molecule positioned inside the cavitand along its C axis.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Design, synthesis, and conformational dynamics of a gated molecular basket",
volume = "128",
number = "17",
pages = "5887-5894",
doi = "10.1021/ja060534l"
}

Maslak, V., Yan, Z., Xia, S., Gallucci, J., Hadad, C. M.,& Badjic, J.. (2006). Design, synthesis, and conformational dynamics of a gated molecular basket. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 128(17), 5887-5894.
https://doi.org/10.1021/ja060534l

Maslak V, Yan Z, Xia S, Gallucci J, Hadad CM, Badjic J. Design, synthesis, and conformational dynamics of a gated molecular basket. in Journal of the American Chemical Society. 2006;128(17):5887-5894.
doi:10.1021/ja060534l .

Maslak, Veselin, Yan, Z, Xia, S, Gallucci, J, Hadad, Christopher M., Badjic, JD, "Design, synthesis, and conformational dynamics of a gated molecular basket" in Journal of the American Chemical Society, 128, no. 17 (2006):5887-5894,
https://doi.org/10.1021/ja060534l . .