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β‐Aminoacrolein: An ab initio, AIM and NBO study
Author(s) -
JimenezFabian Isaac,
F. Jalbout Abraham,
Moshfeghi Effat,
Raissi Heidar
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21392
Subject(s) - natural bond orbital , intramolecular force , atoms in molecules , ab initio , computational chemistry , basis set , chemistry , hydrogen bond , molecule , density functional theory , stereochemistry , organic chemistry
The molecular structure and the intramolecular hydrogen bonding of β‐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 ( ρ ), 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 β‐aminoacrolein and its derivatives. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008