Publication
Title
Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide
Author
Abstract
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide have been investigated experimentally and theoretically. Gauge-including atomic orbital H-1 NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. Molecular electrostatic potential was performed by the DFT method. Mulliken's net charges have been calculated and compared with the atomic natural charges. First and second hyperpolarizability are calculated in order to find its role in non-linear optics. Molecular docking is also reported. (C) 2015 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Publication
Oxford : 2015
ISSN
1386-1425
Volume/pages
151(2015), p. 965-979
ISI
000361861300118
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 13.11.2015
Last edited 13.10.2017
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