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Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures

Authorized Users Only
2016
Authors
Antonijević, Ivana
Janjić, Goran
Milčić, Miloš
Zarić, Snežana D.
Article (Published version)
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Abstract
It has been demonstrated that sulfur sulfur interactions can exist in various molecular systems. In this work we investigated sulfur-sulfur interactions in crystal structures of small molecules by analyzing geometric data from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The analysis of cysteine residues (R-CH2SH) in the crystal structures from the CSD indicates that in the sulfur sulfur interactions the preferred is the parallel orientation of two C-S-H planes. Quantum chemical calculations were performed on model systems of methanethiol dimers. The most stable geometry of methanethiol dimer with parallel orientation of C-S-H planes is significantly strong; the interaction energy is -1.80 kcal/mol calculated at the very accurate CCSD(T)/CBS level. However, the strongest sulfur sulfur interaction in methanethiol dimer (-2.20 kcal/mol) is the geometry with the sigma-hole interaction, where the positive potential on one sulfur atom (sigma-hole) interacts ...with negative potential on the sulfur atom of the second molecule. SAPT decomposition of the interaction energies was performed in order to explain the nature of the interactions. This study points out the importance of parallel interactions of cysteine residues and can be useful for recognizing the sulfur sulfur interactions in the crystal structures and biomolecules.

Source:
Crystal Growth & Design, 2016, 16, 2, 632-639
Publisher:
  • American Chemical Society (ACS)
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
Note:
  • The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3180

DOI: 10.1021/acs.cgd.5b01058

ISSN: 1528-7483

WoS: 000369773300013

Scopus: 2-s2.0-84957583065
[ Google Scholar ]
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39
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1958
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Antonijević, Ivana
AU  - Janjić, Goran
AU  - Milčić, Miloš
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1958
AB  - It has been demonstrated that sulfur sulfur interactions can exist in various molecular systems. In this work we investigated sulfur-sulfur interactions in crystal structures of small molecules by analyzing geometric data from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The analysis of cysteine residues (R-CH2SH) in the crystal structures from the CSD indicates that in the sulfur sulfur interactions the preferred is the parallel orientation of two C-S-H planes. Quantum chemical calculations were performed on model systems of methanethiol dimers. The most stable geometry of methanethiol dimer with parallel orientation of C-S-H planes is significantly strong; the interaction energy is -1.80 kcal/mol calculated at the very accurate CCSD(T)/CBS level. However, the strongest sulfur sulfur interaction in methanethiol dimer (-2.20 kcal/mol) is the geometry with the sigma-hole interaction, where the positive potential on one sulfur atom (sigma-hole) interacts with negative potential on the sulfur atom of the second molecule. SAPT decomposition of the interaction energies was performed in order to explain the nature of the interactions. This study points out the importance of parallel interactions of cysteine residues and can be useful for recognizing the sulfur sulfur interactions in the crystal structures and biomolecules.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth & Design
T1  - Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures
VL  - 16
IS  - 2
SP  - 632
EP  - 639
DO  - 10.1021/acs.cgd.5b01058
ER  - 
@article{
author = "Antonijević, Ivana and Janjić, Goran and Milčić, Miloš and Zarić, Snežana D.",
year = "2016",
abstract = "It has been demonstrated that sulfur sulfur interactions can exist in various molecular systems. In this work we investigated sulfur-sulfur interactions in crystal structures of small molecules by analyzing geometric data from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The analysis of cysteine residues (R-CH2SH) in the crystal structures from the CSD indicates that in the sulfur sulfur interactions the preferred is the parallel orientation of two C-S-H planes. Quantum chemical calculations were performed on model systems of methanethiol dimers. The most stable geometry of methanethiol dimer with parallel orientation of C-S-H planes is significantly strong; the interaction energy is -1.80 kcal/mol calculated at the very accurate CCSD(T)/CBS level. However, the strongest sulfur sulfur interaction in methanethiol dimer (-2.20 kcal/mol) is the geometry with the sigma-hole interaction, where the positive potential on one sulfur atom (sigma-hole) interacts with negative potential on the sulfur atom of the second molecule. SAPT decomposition of the interaction energies was performed in order to explain the nature of the interactions. This study points out the importance of parallel interactions of cysteine residues and can be useful for recognizing the sulfur sulfur interactions in the crystal structures and biomolecules.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth & Design",
title = "Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures",
volume = "16",
number = "2",
pages = "632-639",
doi = "10.1021/acs.cgd.5b01058"
}
Antonijević, I., Janjić, G., Milčić, M.,& Zarić, S. D.. (2016). Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures. in Crystal Growth & Design
American Chemical Society (ACS)., 16(2), 632-639.
https://doi.org/10.1021/acs.cgd.5b01058
Antonijević I, Janjić G, Milčić M, Zarić SD. Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures. in Crystal Growth & Design. 2016;16(2):632-639.
doi:10.1021/acs.cgd.5b01058 .
Antonijević, Ivana, Janjić, Goran, Milčić, Miloš, Zarić, Snežana D., "Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures" in Crystal Growth & Design, 16, no. 2 (2016):632-639,
https://doi.org/10.1021/acs.cgd.5b01058 . .

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