TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4286
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D. Ž., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković DŽ, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan Ž., Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4287
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D. Ž., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković DŽ, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan Ž., Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - CONF
AU  - Antonijević, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana
AU  - Katančević, Katarina
AU  - Zarić, Snežana D.
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5136
AB  - Показано је да сумпор-сумпор интеракције постоје у различитим
молекулским системима. Геометрије и енергије сумпор-сумпор интеракција су
испитиванеу великој мери применом квантнохемијских прорачуна и статистичкe 
анализe геометријских параметара добијених из кристалних структура. Недавно је
показано да сумпор-сумпор интеракције у кристалним структурама малих
молекула преферирају паралелну оријентацију [1]. 
У овом раду испитиване су геометрије и енергије интеракција између
сумпора и дисулфидне везе применом статистичке анализе података добијених
претраживањем Кембричке базе структурних података и квантнохемијских
прорачуна. Резултати анализе контаката у кристалним структурама показују да
сумпорима тежњу ка грађењу бифуркованих интеракција са дисулфидном везом
док је тежња ка грађењу линеарних интеракција мања.
Квантнохемијски прорачуни су урађени на различитим модел системима. 
Енергије интеракцијакао и геометрије су у складу са резултатима статистичке
анализе кристалографских података. Енергија бифурковане интеракције износи -
1,54 kcal/mol, док је линеарна интеракција слабија, -1,20 kcal/mol израчунато на
врло прецизном CCSD(T)/CBS нивоу. 
Израчунати електростатички потенцијали за интерагујуће молекуле су у
сагласности са кристалографским и квантнохемијским подацима. 

1 I. S. Antonijević, G. V. Janjić, M. K. Milčić, S. D. Zarić, Cryst. Growth Des., 16 
(2016) 632–639.
AB  - It has been demonstrated that sulfur−sulfur interactions exist in various
molecular systems. Geometries and energies of sulfur-sulfur interactions have been
extensively studied by quantum chemical calculations and by statistical analysis of
geometrical parameters obtained from crystal structures. Recently, it was shown that
sulfur-sulfur interactions in crystal structures of small molecules prefer parallel
orientations 1.
In this work geometries and energies of interactions between sulfur and
disulfide bond were investigated using statistical analysis of data obtained by searching
the Cambrige Structural Database (CSD) and quantum chemical calculations. Results of
analysis of contacts found in the CSD show that sulfur atom in crystal structures have
tendency towards the formation of bifurcated interaction with disulfide bond rather than
linear interaction.
Quantum chemical calculations are performed on different model systems.
Calculated interaction energies and geometries are in accordance with the results of
statistical analysis of crystalografic data. The estimated energy for bifurcated interaction
is -1.54 kcal/mol while linear interaction is weaker, -1.20 kcal/mol calculated on very
accurate CCSD(T)/CBS level.
The calculated electrostatic potentials for interacting molecules are in
agreement with both crystallographic and quantum chemical data.
Acknowledgements:
This work was supported by the Serbian Ministry of Education, Science and
Technological Development [grant number 172065]. I. S. Antonijević would like to
thank IUCr for financial support.
PB  - Srpsko kristalografsko društvo
C3  - XXV Конференција српског кристалографског друштва
T1  - Кристалографско и квантнохемијско проучавање интеракција сумпора и дисулфидне везе
T1  - Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond
SP  - 66
EP  - 66
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5136
ER  - 

@conference{
author = "Antonijević, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana and Katančević, Katarina and Zarić, Snežana D.",
year = "2018",
abstract = "Показано је да сумпор-сумпор интеракције постоје у различитим
молекулским системима. Геометрије и енергије сумпор-сумпор интеракција су
испитиванеу великој мери применом квантнохемијских прорачуна и статистичкe 
анализe геометријских параметара добијених из кристалних структура. Недавно је
показано да сумпор-сумпор интеракције у кристалним структурама малих
молекула преферирају паралелну оријентацију [1]. 
У овом раду испитиване су геометрије и енергије интеракција између
сумпора и дисулфидне везе применом статистичке анализе података добијених
претраживањем Кембричке базе структурних података и квантнохемијских
прорачуна. Резултати анализе контаката у кристалним структурама показују да
сумпорима тежњу ка грађењу бифуркованих интеракција са дисулфидном везом
док је тежња ка грађењу линеарних интеракција мања.
Квантнохемијски прорачуни су урађени на различитим модел системима. 
Енергије интеракцијакао и геометрије су у складу са резултатима статистичке
анализе кристалографских података. Енергија бифурковане интеракције износи -
1,54 kcal/mol, док је линеарна интеракција слабија, -1,20 kcal/mol израчунато на
врло прецизном CCSD(T)/CBS нивоу. 
Израчунати електростатички потенцијали за интерагујуће молекуле су у
сагласности са кристалографским и квантнохемијским подацима. 

1 I. S. Antonijević, G. V. Janjić, M. K. Milčić, S. D. Zarić, Cryst. Growth Des., 16 
(2016) 632–639., It has been demonstrated that sulfur−sulfur interactions exist in various
molecular systems. Geometries and energies of sulfur-sulfur interactions have been
extensively studied by quantum chemical calculations and by statistical analysis of
geometrical parameters obtained from crystal structures. Recently, it was shown that
sulfur-sulfur interactions in crystal structures of small molecules prefer parallel
orientations 1.
In this work geometries and energies of interactions between sulfur and
disulfide bond were investigated using statistical analysis of data obtained by searching
the Cambrige Structural Database (CSD) and quantum chemical calculations. Results of
analysis of contacts found in the CSD show that sulfur atom in crystal structures have
tendency towards the formation of bifurcated interaction with disulfide bond rather than
linear interaction.
Quantum chemical calculations are performed on different model systems.
Calculated interaction energies and geometries are in accordance with the results of
statistical analysis of crystalografic data. The estimated energy for bifurcated interaction
is -1.54 kcal/mol while linear interaction is weaker, -1.20 kcal/mol calculated on very
accurate CCSD(T)/CBS level.
The calculated electrostatic potentials for interacting molecules are in
agreement with both crystallographic and quantum chemical data.
Acknowledgements:
This work was supported by the Serbian Ministry of Education, Science and
Technological Development [grant number 172065]. I. S. Antonijević would like to
thank IUCr for financial support.",
publisher = "Srpsko kristalografsko društvo",
journal = "XXV Конференција српског кристалографског друштва",
title = "Кристалографско и квантнохемијско проучавање интеракција сумпора и дисулфидне везе, Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond",
pages = "66-66",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5136"
}

Antonijević, I. S., Veljković, D. Ž., Sarić, G., Katančević, K.,& Zarić, S. D.. (2018). Кристалографско и квантнохемијско проучавање интеракција сумпора и дисулфидне везе. in XXV Конференција српског кристалографског друштва
Srpsko kristalografsko društvo., 66-66.
https://hdl.handle.net/21.15107/rcub_cherry_5136

Antonijević IS, Veljković DŽ, Sarić G, Katančević K, Zarić SD. Кристалографско и квантнохемијско проучавање интеракција сумпора и дисулфидне везе. in XXV Конференција српског кристалографског друштва. 2018;:66-66.
https://hdl.handle.net/21.15107/rcub_cherry_5136 .

Antonijević, Ivana S., Veljković, Dušan Ž., Sarić, Gordana, Katančević, Katarina, Zarić, Snežana D., "Кристалографско и квантнохемијско проучавање интеракција сумпора и дисулфидне везе" in XXV Конференција српског кристалографског друштва (2018):66-66,
https://hdl.handle.net/21.15107/rcub_cherry_5136 .