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 [<tex>$5.2.1.0^{2,6}$</tex>]dec-8-ene-3,5-dione by density functional methods 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 [<tex>$5.2.1.0^{2,6}$</tex>]dec-8-ene-3,5-dione by density functional methods
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Oxford ,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
124(2014) , p. 500-513
ISSN
1386-1425
ISI
000334130500063
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/9b2986/9047573.pdf
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