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E-Journal of Chemistry
Volume 9, Issue 1, Pages 107-112
http://dx.doi.org/10.1155/2012/976161

Theoretical Investigation of Solvation Effects on the Tautomerism of Maleic Hydrazide

Meisam Shabanian,1 Hassan Moghanian,2 Mohsen Hajibeygi,3 and Azin Mohamadi1

1Young Researchers Club, Arak Branch, Islamic Azad University, Arak, Iran
2Department of Chemistry, Dezful Branch, Islamic Azad University, Dezful, Iran
3Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin-Pishva, Iran

Received 28 May 2011; Accepted 5 August 2011

Copyright © 2012 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A DFT study is used to calculate structural data of tautomers of maleic hydrazide (MH) in the gas phase and selected solvents such as benzene (non-polar solvent), tetrahydrofuran (polar aprotic solvent) and methanol (protic solvent), dimethyl sulfoxide (polar aprotic solvent) and water (protic solvent) using PCM model. All tautomers are optimized at the B3LYP/6−31++G(d,p). The results show that the tautomer MH2except in methanol is more stable than the other tautomers but in methanol MH5 (Diol) is more stable. In addition, stability of the tautomers in deferent solvents shows interesting results. Variation of dipole moments and NBO charges on atoms in the solvents were studied.