Issue 43, 2020

What is the preferred geometry of sulfur–disulfide interactions?

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.

Graphical abstract: What is the preferred geometry of sulfur–disulfide interactions?

Supplementary files

Article information

Article type
Paper
Submitted
11 Febr. 2020
Accepted
09 Marts 2020
First published
09 Marts 2020

CrystEngComm, 2020,22, 7262-7271

What is the preferred geometry of sulfur–disulfide interactions?

I. S. Veljković, D. Ž. Veljković, G. G. Sarić, I. M. Stanković and S. D. Zarić, CrystEngComm, 2020, 22, 7262 DOI: 10.1039/D0CE00211A

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