Publication
Title
Quantum mechanical and spectroscopic (FT-IR, FT-Raman, NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole
Author
Abstract
The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 5-nitro-2-phenylbenzoxazole have been investigated experimentally and theoretically. The energy and oscillator strength calculated by Time Dependent Density Functional Theory results almost compliments with experimental findings. 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 with in the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. molecular electrostatic potential was performed by the DFT method and the infrared intensities and Raman activities are also been reported. Fist hyperpolarizability is calculated in order to find its role in nonlinear optics. Antimicrobial properties indicated that the title compound possessed a broad spectrum activity against the tested Gram-positive, Gram-negative bacteria. (C) 2014 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2014
ISSN
0022-2860
Volume/pages
1063(2014), p. 16-29
ISI
000334082100003
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 06.06.2014
Last edited 01.08.2017
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