DFT study of dimers of dimethyl sulfoxide in gas phase

Fazaeli, Reza; Solimannejad, Mohammad

Document Type : Original Research Article

Authors

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

Abstract

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 analyzed 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 interactions 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 kJ mol-1. The most stable conformers of dimers at DFT level is cyclic structure with antiparallel orientation of S=O groups that pairing with three C–H…O and a S…O interactions.

Graphical Abstract

Keywords

Main Subjects

Physical chemistry

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Iranian chemical communication

DFT study of dimers of dimethyl sulfoxide in gas phase

References

References

Volume 2, Issue 4, pp. 236-325, Serial No. 5
October 2014
Pages 244-254

DFT study of dimers of dimethyl sulfoxide in gas phase

References

References

Volume 2, Issue 4, pp. 236-325, Serial No. 5October 2014Pages 244-254

Volume 2, Issue 4, pp. 236-325, Serial No. 5
October 2014
Pages 244-254