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 Feb 2020
Accepted
09 Mac 2020
First published
09 Mac 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements