溶剂化对马来酰肼互变异构影响的理论研究

E-journal of Chemistry Pub Date : 2012-01-01 DOI:10.1155/2012/976161

M. Shabanian, H. Moghanian, M. Hajibeygi, A. Mohamadi

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引用次数: 2

摘要

采用离散傅里叶变换(DFT)方法计算了马来酰肼(MH)在气相和苯(非极性溶剂)、四氢呋喃(极性非质子溶剂)、甲醇(质子溶剂)、二甲基亚砜(极性非质子溶剂)、水(质子溶剂)等溶剂中的互变异构体的结构数据。所有互变异构体在B3LYP/6−31下进行了优化

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Theoretical Investigation of Solvation Effects on the Tautomerism of Maleic Hydrazide

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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来源期刊

E-journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-

自引率

0.00%

发文量

审稿时长

3 months