Vibrational spectroscopic investigation and DFT studies on 2,2',4,4'-tetrabromodiphenyl ether

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Shanshan QiuLiansheng Wang

Abstract

In the present work, the infrared (IR) and Raman spectra of 2,2',4,4'-tetrabromodiphenyl ether have been measured in the ranges of 400-4000cm(-1) and 100-4000cm(-1). The geometry optimized by the density functional theory Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G(d) basis set was in good agreement with the experimental data of analogues. The results have shown that the dihedral angle of biphenyl ether significantly increases with the addition of bromine substitution. The vibrational frequencies were evaluated by the B3LYP method in conjunction with basis sets of 6-31G(d), 6-31G(2df,p), 6-311+G(d,p), 6-311G+(2df,p), and 6-311++G(d,p), separately. The scaled frequencies resulted in excellent agreement with the observed spectral patterns. The correlation analysis and statistical comparisons indicated that the basis sets larger than 6-31G(d) resulted in no significant improvement in the accuracy of the vibration frequencies. The detailed assignments were performed according to the calculated results for B3LYP/6-31G(d) and then compared with those from a previous study on 4,4'-dibromodiphenyl ether. The absence of coupling of C-O stretching and adjacent C-H in-plane deformation indicated a strong steric effect owing to the...Continue Reading

References

Oct 9, 2002·Journal of Computational Chemistry·Friedrich Biegler-König, Jens Schönbohm
Jul 27, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Flavio F Contreras-Torres, Vladimir A Basiuk
Sep 17, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N SundaraganesanDanuta Michalska
Apr 29, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Veenasangeeta SorturM V Kulkarni
Oct 24, 2007·The Journal of Physical Chemistry. a·Jeffrey P MerrickLeo Radom
Feb 20, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V Krishnakumar, N Prabavathi
May 2, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N SundaraganesanA Jayaprakash
Dec 2, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Abbas TeimouriHossein A Dabbagh
May 11, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Shanshan QiuLiansheng Wang

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