DFT Studies on Optimized Geometries for Thiazole Derivatives

被引：0

作者：

Salimi, Farshid ^{[1
]}

Sahebalzamani, Hajar ^{[1
]}

Hezhabri, Elaheh ^{[1
]}

Minaei, Bita ^{[1
]}

Hajhosseini, Masoumeh ^{[1
]}

机构：

[1] Islamic Azad Univ, Ardabil Branch, Dept Chem, Fac Sci, Ardebil, Iran

来源：

ASIAN JOURNAL OF CHEMISTRY | 2013年 / 25卷 / 04期

关键词：

N; bis-(2-thiazol-yl)methylenediamine; HCTH; DFT; HOMO; LOMO; DOPAMINE; AGONISTS; CAPACITY; INVIVO;

D O I：

10.14233/ajchem.2013.13303

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular geometry and energies of N,N'-bis-(2-thiazol-yl)methylenediamine (1) in the ground state are calculated by using the density functional (HCTH/PBE1PBE) methods with 6-31G* basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The geometries and energies obtained from HCTH/PBE1PBE/6-31G* calculations are in good agreement with the experimental data.

引用

页码：2051 / 2053

页数：3

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