Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2012-06-01

Vibrational spectroscopic studies and DFT calculations of 4-bromo-o-xylene.

M Arivazhagan, R Meenakshi

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 91 , 419-30, (2012)

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摘要

In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-bromo-o-xylene (BOX). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra (50-3500 cm(-1)) of BOX were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of BOX in the ground state have been calculated by using the density functional B3LYP method with 6-311++G(d,p)/6-311+G(d,p) higher basis sets. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT). To determine conformational flexibility, molecular energy profile of BOX was obtained by B3LYP method with 6-311++G(d,p) basis set with respect to selected degree of torsional freedom, which gives three stable conformers. Besides, molecular electrostatic potential (MEP), non-linear properties and NMR analysis were performed at DFT level of theory.Copyright © 2012 Elsevier B.V. All rights reserved.