DFT and quantum chemical investigation of molecular properties of substituted pyrrolidinones

被引：41

作者：

Bouklah, Mohammed ^{[1
]}

Harek, Houria ^{[2
]}

Touzani, Rachid ^{[1
,3
]}

Hammouti, Belkheir ^{[1
]}

Harek, Yahia ^{[2
]}

机构：

[1] Fac Sci, Dept Chim URAC 18, Lab Chim Appl & Environm, Oujda 60000, Morocco

[2] Univ Abou Bakr Belkaid, Fac Sci, Dept Chim, Tilimsen 13000, Algeria

[3] Univ Mohammed Ier, Fac Pluridisciplinaire Nador, Selwane 6750, Nador, Morocco

来源：

ARABIAN JOURNAL OF CHEMISTRY | 2012年 / 5卷 / 02期

关键词：

Quantum-chemical calculations; Pyrrolidinone; Pyridine; Inhibitors; CORROSION-INHIBITORS; MILD-STEEL; COPPER; COMPLEXES; IRON; ACID; DERIVATIVES; REACTIVITY; DONORS; MODEL;

D O I：

10.1016/j.arabjc.2010.08.008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The DFT, quantum-chemical calculations and thermodynamics parameters of 1-{2-[(2-hydroxyethyl)thio]ethyl}pyrrolidin-2-one (HTEP); [2-(2-oxo-pyrrolidin-1-yl)-ethyl]-phosphonic acid diethyl ester (EOEP); {[2-(2-oxopyrrolidin-1-yl)ethyl]thio}acetic acid (OETA); (2-pyridin-4-yl-ethyl]thio}acetic acid (PTA) and pyridine (PY) have been calculated with Gaussian 94 and Hybrid B3LYP functional density with 6-31G* basis set. Moreover, the electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied orbital (LUMO) energy and molecular densities have been investigated. (c) 2010 King Saud University. Production and hosting by Elsevier B.V. All rights reserved.

引用

页码：163 / 166

页数：4

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