Publication
Title
Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10, 10-dimethoxy-4-[3-(4-phenylpiperazin-l-yl)propyl]-4-azatricyclo [$5.2.1.0^{2,6}$]dec-8-ene-3,5-dione by density functional methods
Author
Abstract
 The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl] -4-azatricyclo[5.2.1.0(2.6)]dec-8-ene-3,5-dione (TDPPAD) have been investigated experimentally and theoretically using Gaussian09 software package. 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 the infrared and Raman intensities have also been reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. Fist hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters (SDD) 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. 500-513
ISI
000334130500063
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 To cite this reference