Publication
Title
Vibrational spectroscopic and computational study of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[$5.2.1.0^{2,6}$] dec-8-ene-3,5-dione
Author
Abstract
 The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2 .1.0(2,6)] dec-8-ene-3,5-dione (TDAD) have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. 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. Molecular Electrostatic Potential was performed by the DFT method and infrared intensities and Raman activities are also reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. First hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters are in agreement with that of similar derivatives. (C) 2014 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Publication
Oxford : 2014
ISSN
1386-1425
Volume/pages
124(2014), p. 480-491
ISI
000334130500061
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