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DFT study of dimers of dimethyl sulfoxide in gas phase | ||
| Iranian chemical communication | ||
| مقاله 2، دوره 2، Issue 4, pp. 236-325, Serial No. 5، دی 2014، صفحه 244-254 اصل مقاله (238.04 K) | ||
| نوع مقاله: Original Research Article | ||
| نویسندگان | ||
| Reza Fazaeli1؛ Mohammad Solimannejad* 2 | ||
| 1Modeling and Optimization Research Center in Science and Engineering, South Tehran Branch, Islamic Azad University, Tehran, Iran, P.O. Box 11365-4435 | ||
| 2Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran | ||
| چکیده | ||
| 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. | ||
| کلیدواژهها | ||
| Hydrogen bonding؛ DMSO؛ DFT؛ dimers | ||
| مراجع | ||
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