Ab Initio Studies on the Interaction of Formaldehyde with Acetaldehyde, Methyl Ether and Nitromethane

Abstract

Abstract: Athereoretical study on the interaction of formaldehyde with acetaldehyde, methyl ether and nitromethane was carried out by STO-3Gand 6-31G. By fully geometry of geometry optimized at 6-31Glevel, the most stable geometries of all complexes are coplanar cyclic structures containing two hydrogen bonds C-H-O. The distances of H-Oare between 0.228 and 0. 264 nm. The interaction energies are between -17. 31 and -24. 29 kJ/mol, which are in the same order as the binding energy of water dimer. The stabilities of complexes depend mainly on the abilities of electron with drawing substituents linking to methyl and the strain of hydrogen bond in cyclic structures. The results of STO-3Gunderestimate the binding energies and are not fully consistent with those of 6-31Gin geometries of the complexes.

Key words: Ab initio, Intermolecular interaction, Hydrogen bond

TrendMD:

Cai Guo-qiang, Yu Qing-sen, Zong Han-xing, Dong Nan. Ab Initio Studies on the Interaction of Formaldehyde with Acetaldehyde, Methyl Ether and Nitromethane[J]. Chem. J. Chinese Universities, 1991, 12(11): 1495.

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Ab Initio Studies on the Interaction of Formaldehyde with Acetaldehyde, Methyl Ether and Nitromethane

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