Title
Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4'-methylbiphenyl-2-carbonitrile Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4'-methylbiphenyl-2-carbonitrile
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
98(2012) , p. 91-99
ISSN
1386-1425
ISI
000310665200016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The FT-IR, FT-Raman spectra and XRD of 4'-methylbiphenyl-2-carbonitrile were recorded and analyzed. The frequencies were computed at various density functional theoretical levels using Gaussian09 software package. The data obtained from theoretical calculations were used to assign vibrational bands obtained in infrared and Raman spectra of the studied molecule. Potential energy distribution of the normal modes of vibrations were done using GAR2PED program. The geometrical parameters of the title compound are in agreement with XRD crystal structure data. The first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. According to XRD data, the dihedral angles between the mean planes of the two benzene rings is 44.7 degrees and the crystal packing is stabilized by weak intermolecular pi-pi stacking interactions. (C) 2012 Elsevier B.V. All rights reserved.
E-info
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