DFT study of dimers of dimethyl sulfoxide in gas phase
Journal Title: Iranian Chemical Communication - Year 2014, Vol 2, Issue 4
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.
Authors and Affiliations
Reza Fazaeli, Mohammad Solimannejad
Keywords
Related Articles
- EP ID EP258505
- DOI -
- Views 119
- Downloads 0
A new facile route to synthesize thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine derivatives
A new facile route for synthesis of 3- (aryl) -8, 9- di (alkyl) thieno [3,2-e] [1,2,4] triazolo pyrimidines derivative from the same starting material, 2- amino - 4,5 -di (alkyl) thiophene-3- carboxamide, has been develo...
Catalytic application of an organosuperbase denderon grafted on mesoporous SBA-15 and related palladium complex in the aerobic oxidation of alcohols
An efficient synthetic method for successful synthesis of amine denderon on SBA-15 and related Pd (II) complex has been developed. This modified mesoporous material was characterized by various techniques such as TEM, XR...
1,3-Dichloro-5,5-dimethyl hydantoin and Poly N,N′-dibromo-N-ethyl naphthyl-2,7-disulfonamide as efficient catalysts for the methoxymethylation of alcohols under solvent-free conditions
Methoxymethylation of a variety of alcohols was performed using formaldehyde dimethyl acetal in the presence of 1,3-dichloro-5,5-dimethyl hydantoin [DCDMH] and Poly N,N′-dibromo-N-ethyl naphthyl-2,7-disulfonamide [PBNS]...
Synthesis and characterization of derived imines from 4-imino-5,6,7,8-tetrahydro-1-benzothieno[2,3-d]pyrimidin-3(4H)-amine
The synthesis and characterization of derived imines from 4-imino-5,6,7,8-tetrahydro-1-benzo thieno[2,3-d]pyrimidin-3(4H)-amine 3 have been developed in three steps through the reaction of heteroaromatic o-aminonitrile 1...
Furocoumarins from Heracleum rawianum in Iran
The species Heracleum rawianum belongs to Apiaceae, is one of the native species in Iran. The leaves and fruits of Heracleum rawianium are used traditionally in Iran as flavouring agent and spice for food. In the present...