Open AccessTheoretical Investigation of Solvation Effects on the Tautomerism of Maleic Hydrazide
Author(s) -
Meisam Shabanian,
Hassan Moghanian,
Mohsen Hajibeygi,
Azin Mohamadi
Publication year - 2011
Publication title -
journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2090-9063
pISSN - 2090-9071
DOI - 10.1155/2012/976161
Subject(s) - tautomer , solvation , hydrazide , chemistry , computational chemistry , medicinal chemistry , organic chemistry , solvent
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
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