Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
V KrishnakumarS Muthunatesan

Abstract

The vibrational spectra of 4-bromo benzonitrile have been reported. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G basis set combination and were scaled using various scale factors which yielded a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.

Citations

Apr 5, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M ArivazhaganV P Subhasini
Oct 2, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M V S PrasadV Veeraiah
Feb 7, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M KumruT Bardakçı
Oct 18, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V KüçükM Kumru
Sep 29, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·D ShobaS Ramalingam
Dec 28, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·T PrabhuS Mohan
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Mar 26, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S RamalingamS Mohan
Oct 31, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·P B NagabalasubramanianS Mohan
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Apr 2, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Assem BarakatHoong-Kun Fun
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