Theoretical Investigation of Solvation Effects on the Tautomerism of Maleic Hydrazide

被引：4

作者：

Shabanian, Meisam ^{[1
]}

Moghanian, Hassan ^{[2
]}

Hajibeygi, Mohsen ^{[3
]}

Mohamadi, Azin ^{[1
]}

机构：

[1] Islamic Azad Univ, Arak Branch, Arak, Iran

[2] Islamic Azad Univ, Dezful Branch, Dept Chem, Dezful, Iran

[3] Islamic Azad Univ, Varamin Pishva Branch, Dept Chem, Varamin Pishva, Iran

来源：

E-JOURNAL OF CHEMISTRY | 2012年 / 9卷 / 01期

关键词：

DFT study; NBO analysis; PCM model; Maleic hydrazide; Tautomerism; AB-INITIO; CONTINUUM; HETEROCYCLES;

D O I：

10.1155/2012/976161

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 MH2 except 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.

引用

页码：107 / 112

页数：6

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