title: Vibrational spectroscopic studies and DFT calculations of 4-bromo-o-xylene.
abstract: 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.
authors.affiliation: Department of Physics, A.A. Govt. Arts College, Musiri 621 201, India. jjmarivu@yahoo.co.in
authors.forename: M
authors.initials: M
authors.lastname: Arivazhagan
authors.forename: R
authors.initials: R
authors.lastname: Meenakshi
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014992:Xylenes / Q000737:chemistry*
chemical_list: D014992:Xylenes; C060247:4-bromo-1,2-xylene