Publication
Title
Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO-LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-l-yl]oxy}methyl)-1,2,3,4- tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods
Author
Abstract
6-Methyl-1 -({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy)methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione was prepared via treatment of silylated 6-methylquinazoline-2,4-dione with bis-[(E)-2-methyl-3-phenylallyloxy]methane. FT-IR and FT-Raman spectra were recorded and analyzed. The vibrational wavenumbers were computed using DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability, infrared intensities and Raman activities also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (B3LYP) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the B3LYP method and from the MEP it is evident that the negative charge covers the C=O group and the positive region is over the phenyl ring and NH group. (C) 2014 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
134(2015), p. 316-325
ISI
000342718700042
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 10.12.2014
Last edited 17.08.2017
To cite this reference