Vibrational, structural and hydrogen bonding analysis of N′-[(E)-4-Hydroxybenzylidene]-2- (naphthalen-2-yloxy) acetohydrazide: combined density functional and atoms-in-molecule based theoretical studies

被引：0
作者：
A K Srivastava
B Narayana
B K Sarojini
N Misra
机构：
[1] University of Lucknow,Department of Physics
[2] Mangalore University,Department of Studies in Chemistry
[3] P A College of Engineering,Department of Chemistry
来源：
Indian Journal of Physics | 2014年 / 88卷
关键词：
Hydrazones; DFT; AIM; Normal modes; FTIR; 31.15.A-; 82.30.Rs; 87.15.A-;
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学科分类号：
摘要：
DFT-B3LYP/6-311G calculations are performed on N′-[(E)-4-Hydroxybenzylidene]-2-(naphthalen-2-yloxy) acetohydrazide to explore its structural and vibrational properties. A good correlation is shown between experimental and calculated bond lengths and vibrational frequencies. Atoms-in-molecule analysis is employed for detection and characterization of an intra-molecular hydrogen bonding interaction present in molecule. The effect of hydrogen bonding on structural as well as vibrational properties is also discussed. Natural population analysis, highest occupied molecular orbital–lowest unoccupied molecular orbital and molecular electrostatic potential plots along with various electronic and thermodynamic parameters are presented at the same level of theory.
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页码：547 / 556
页数：9
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