β-aminoacrolein:: An ab initio, AIM and NBO study

被引：18
|
作者：
Jimenez-Fabian, Isaac [1 ]
Jalbout, Abraham F. [1 ]
Moshfeghi, Effat [2 ]
Raissi, Heidar [2 ]
机构：
[1] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
[2] Birjand Univ, Dept Chem, Birjand, Iran
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2008年 / 108卷 / 02期
关键词：
beta-aminoacrolein; intramolecular hydrogen bond; ab initio calculations; AIM and NBO analysis;
D O I：
10.1002/qua.21392
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The molecular structure and the intramolecular hydrogen bonding of beta-aminoacrolein and its simple derivatives were investigated at the MP2 and B3LYP levels of theory using the standard 6-311 + + G(d, p) basis set. The "atoms in molecules" or AIM theory of Bader which is based on topological properties of the electron density (rho), was used. Additionally, an analysis of the critical points was performed to study the nature hydrogen bonding in these systems. Natural bond orbital (NBO) analysis was also carried out for to better comprehend the nature of the intramolecular interactions in beta-aminoacrolein and its derivatives. (C) 2007 Wiley Periodicals, Inc.
引用
收藏
页码：383 / 390
页数：8
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