Title
Quantum mechanical and spectroscopic (FT-IR, FT-Raman, <tex>$^{1}H$</tex> NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole Quantum mechanical and spectroscopic (FT-IR, FT-Raman, <tex>$^{1}H$</tex> NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1063(2014) , p. 16-29
ISSN
0022-2860
ISI
000334082100003
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/26f06e/aa47589.pdf
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334082100003&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334082100003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334082100003&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
Handle