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What is the preferred geometry of sulfur–disulfide interactions?

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2020
Authors
Veljković, Ivana S.
Veljković, Dušan
Sarić, Gordana G.
Stanković, Ivana M.
Zarić, Snežana D.
Article (Accepted Version)
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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.

Keywords:
Non-covalent interactions / disulfide / Cambridge Structural Database (CSD) / Sulfur compounds / CCSD(T) / Statistical analysis / Quantum chemical calculations
Source:
CrystEngComm, 2020, 22, 7262-7271
Publisher:
  • Royal Society of Chemistry
Projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
  • Qatar Foundation for Education, Science and Community Development
Note:
  • This is the peer-reviewed version of the article: Veljković, I., Veljković, D., et al., CrystEngComm, 2020,22, 7262-7271, doi: https://doi.org/10.1039/D0CE00211A
  • Published version: https://cer.ihtm.bg.ac.rs/handle/123456789/3987

DOI: 10.1039/D0CE00211A

ISSN: 1466-8033

WoS: 000589506600010

Scopus: 2-s2.0-85096032646
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URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3990
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