TY  - JOUR
AU  - Vujović, Milena
AU  - Zlatar, Matija
AU  - Milčić, Miloš K.
AU  - Gruden-Pavlović, Maja
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3023
AB  - A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due to their unusual chemistry and increasing applications. There has been previous debate over the effects contributing to the greater stability of more-crowded in isomers of certain cyclophanes, and a higher strain in the out isomer was the prevailing explanation. Application of EDA-NOCV and SAPT analysis has enabled us to distinguish between different effects controlling isomer stability and determine the significance of all effects involved. Our results show that, although strain has a large significance, orbital stabilization within the molecule from the aromatic electron density is crucial. Furthermore, we analysed halogen-substituted cyclophanes in order to further understand these subtle effects.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues
VL  - 19
IS  - 14
SP  - 9500
EP  - 9508
DO  - 10.1039/c7cp00557a
ER  - 

@article{
author = "Vujović, Milena and Zlatar, Matija and Milčić, Miloš K. and Gruden-Pavlović, Maja",
year = "2017",
abstract = "A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due to their unusual chemistry and increasing applications. There has been previous debate over the effects contributing to the greater stability of more-crowded in isomers of certain cyclophanes, and a higher strain in the out isomer was the prevailing explanation. Application of EDA-NOCV and SAPT analysis has enabled us to distinguish between different effects controlling isomer stability and determine the significance of all effects involved. Our results show that, although strain has a large significance, orbital stabilization within the molecule from the aromatic electron density is crucial. Furthermore, we analysed halogen-substituted cyclophanes in order to further understand these subtle effects.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues",
volume = "19",
number = "14",
pages = "9500-9508",
doi = "10.1039/c7cp00557a"
}

Vujović, M., Zlatar, M., Milčić, M. K.,& Gruden-Pavlović, M.. (2017). in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 19(14), 9500-9508.
https://doi.org/10.1039/c7cp00557a

Vujović M, Zlatar M, Milčić MK, Gruden-Pavlović M. in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues. in Physical Chemistry Chemical Physics. 2017;19(14):9500-9508.
doi:10.1039/c7cp00557a .

Vujović, Milena, Zlatar, Matija, Milčić, Miloš K., Gruden-Pavlović, Maja, "in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues" in Physical Chemistry Chemical Physics, 19, no. 14 (2017):9500-9508,
https://doi.org/10.1039/c7cp00557a . .

TY  - DATA
AU  - Vujović, Milena
AU  - Zlatar, Matija
AU  - Milčić, Miloš K.
AU  - Gruden-Pavlović, Maja
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3024
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for article: Vujovic, M.; Zlatar, M.; Milčić, M. K.; Gruden-Pavlović, M. In/out Isomerism of Cyclophanes: A Theoretical Account of 2,6,15-Trithia-[3(4,10)][7]Metacyclophane and [3(4,10)][7]Metacyclophane as Well as Their Halogen Substituted Analogues. Physical Chemistry Chemical Physics 2017, 19 (14), 9500–9508. https://doi.org/10.1039/c7cp00557a
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3024
ER  - 

@misc{
author = "Vujović, Milena and Zlatar, Matija and Milčić, Miloš K. and Gruden-Pavlović, Maja",
year = "2017",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for article: Vujovic, M.; Zlatar, M.; Milčić, M. K.; Gruden-Pavlović, M. In/out Isomerism of Cyclophanes: A Theoretical Account of 2,6,15-Trithia-[3(4,10)][7]Metacyclophane and [3(4,10)][7]Metacyclophane as Well as Their Halogen Substituted Analogues. Physical Chemistry Chemical Physics 2017, 19 (14), 9500–9508. https://doi.org/10.1039/c7cp00557a",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3024"
}

Vujović, M., Zlatar, M., Milčić, M. K.,& Gruden-Pavlović, M.. (2017). Supplementary data for article: Vujovic, M.; Zlatar, M.; Milčić, M. K.; Gruden-Pavlović, M. In/out Isomerism of Cyclophanes: A Theoretical Account of 2,6,15-Trithia-[3(4,10)][7]Metacyclophane and [3(4,10)][7]Metacyclophane as Well as Their Halogen Substituted Analogues. Physical Chemistry Chemical Physics 2017, 19 (14), 9500–9508. https://doi.org/10.1039/c7cp00557a. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3024

Vujović M, Zlatar M, Milčić MK, Gruden-Pavlović M. Supplementary data for article: Vujovic, M.; Zlatar, M.; Milčić, M. K.; Gruden-Pavlović, M. In/out Isomerism of Cyclophanes: A Theoretical Account of 2,6,15-Trithia-[3(4,10)][7]Metacyclophane and [3(4,10)][7]Metacyclophane as Well as Their Halogen Substituted Analogues. Physical Chemistry Chemical Physics 2017, 19 (14), 9500–9508. https://doi.org/10.1039/c7cp00557a. in Physical Chemistry Chemical Physics. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3024 .

Vujović, Milena, Zlatar, Matija, Milčić, Miloš K., Gruden-Pavlović, Maja, "Supplementary data for article: Vujovic, M.; Zlatar, M.; Milčić, M. K.; Gruden-Pavlović, M. In/out Isomerism of Cyclophanes: A Theoretical Account of 2,6,15-Trithia-[3(4,10)][7]Metacyclophane and [3(4,10)][7]Metacyclophane as Well as Their Halogen Substituted Analogues. Physical Chemistry Chemical Physics 2017, 19 (14), 9500–9508. https://doi.org/10.1039/c7cp00557a" in Physical Chemistry Chemical Physics (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3024 .

TY  - JOUR
AU  - Vujović, Milena
AU  - Zlatar, Matija
AU  - Milčić, Miloš K.
AU  - Gruden-Pavlović, Maja
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2445
AB  - A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due to their unusual chemistry and increasing applications. There has been previous debate over the effects contributing to the greater stability of more-crowded in isomers of certain cyclophanes, and a higher strain in the out isomer was the prevailing explanation. Application of EDA-NOCV and SAPT analysis has enabled us to distinguish between different effects controlling isomer stability and determine the significance of all effects involved. Our results show that, although strain has a large significance, orbital stabilization within the molecule from the aromatic electron density is crucial. Furthermore, we analysed halogen-substituted cyclophanes in order to further understand these subtle effects.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues
VL  - 19
IS  - 14
SP  - 9500
EP  - 9508
DO  - 10.1039/c7cp00557a
ER  - 

@article{
author = "Vujović, Milena and Zlatar, Matija and Milčić, Miloš K. and Gruden-Pavlović, Maja",
year = "2017",
abstract = "A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due to their unusual chemistry and increasing applications. There has been previous debate over the effects contributing to the greater stability of more-crowded in isomers of certain cyclophanes, and a higher strain in the out isomer was the prevailing explanation. Application of EDA-NOCV and SAPT analysis has enabled us to distinguish between different effects controlling isomer stability and determine the significance of all effects involved. Our results show that, although strain has a large significance, orbital stabilization within the molecule from the aromatic electron density is crucial. Furthermore, we analysed halogen-substituted cyclophanes in order to further understand these subtle effects.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues",
volume = "19",
number = "14",
pages = "9500-9508",
doi = "10.1039/c7cp00557a"
}

Vujović, M., Zlatar, M., Milčić, M. K.,& Gruden-Pavlović, M.. (2017). in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 19(14), 9500-9508.
https://doi.org/10.1039/c7cp00557a

Vujović M, Zlatar M, Milčić MK, Gruden-Pavlović M. in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues. in Physical Chemistry Chemical Physics. 2017;19(14):9500-9508.
doi:10.1039/c7cp00557a .

Vujović, Milena, Zlatar, Matija, Milčić, Miloš K., Gruden-Pavlović, Maja, "in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues" in Physical Chemistry Chemical Physics, 19, no. 14 (2017):9500-9508,
https://doi.org/10.1039/c7cp00557a . .