Skip to main content
padlock icon - secure page this page is secure

Open Access DFT Study of dimers of dimethyl sulfoxide in gas phase

Download Article:

The full text article is available externally.

The article you have requested is supplied via the DOAJ. View from original source.

This article is Open Access under the terms of the Creative Commons CC BY licence.

Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been ana-lyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interac-tions are observed, CH•••O, CH•••S hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the sulfur atom. Stabilization energies of dimers including BSSE and ZPE are in the range 27–40 kJmol-1. The most stable conformers of dimers at DFT level is cyclic structure with antiparallel orientation of S=O groups pairing with three C–H∙∙∙O and a S∙∙∙O interactions.
No References
No Citations
No Supplementary Data
No Article Media
No Metrics

Document Type: Research Article

Affiliations: 1: Modeling and Optimization Research Center in Science and Engineering, South Tehran Branch, Islamic Azad University, Tehran, Iran, P.O. BOX 11365-4435 2: Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran

Publication date: January 1, 2014

  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more