Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide

[Display omitted] •Stable isomer of 4-(trifluoromethyl)benzylbromide has been identified.•The FT-IR and FT-Raman spectra of 4-(trifluoromethyl)benzylbromide were analyzed.•Charge transfer characteristics were examined by HOMO–LUMO and NBO analysis.•MEP surface provide information about donor and acc...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2013-12, Vol.116, p.84-95
Main Authors: Karnan, M., Balachandran, V., Murugan, M., Murali, M.K., Nataraj, A.
Format: Article
Language:English
Subjects:
4-(Trifluoromethyl)benzylbromide
HOMO–LUMO
MEP surface
NBO
Vibrational spectra
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Summary:[Display omitted] •Stable isomer of 4-(trifluoromethyl)benzylbromide has been identified.•The FT-IR and FT-Raman spectra of 4-(trifluoromethyl)benzylbromide were analyzed.•Charge transfer characteristics were examined by HOMO–LUMO and NBO analysis.•MEP surface provide information about donor and acceptor atoms in the molecule.•Thermodynamic properties were determined at different temperatures. In this work, the vibrational characteristics of 4-(trifluoromethyl) benzylbromide (TFMBB) have been investigated and both the experimental and theoretical vibrational data indicate the presence of functional groups in the title molecule. The density functional theoretical (DFT) computations were performed at the B3LYP/6-311+G (d,p) levels to derive the optimized geometry, vibrational wavenumbers with IR and Raman intensities. Furthermore, the molecular orbital calculations such as natural bond orbitals (NBOs), HOMO–LUMO energy gap and Mapped molecular electrostatic potential (MEP) surfaces were also performed with the same level of DFT. The thermal flexibility of molecule in associated with vibrational temperature was also illustrated on the basis of correlation graphs. The detailed interpretation of the vibrational spectra has been carried out with the aid of potential energy distribution (PED) results obtained from MOLVIB program. The delocalization of electron density of various constituents of the molecule has been discussed with the aid of NBO analysis.
ISSN:1386-1425
DOI:10.1016/j.saa.2013.06.120