Open AccessVibrational Spectra, DFT Calculations, Electronic and Optical Properties of 3-bromo-o-xylene
Author(s) -
S. Jeyavijayan,
Palani Murugan,
M. S. Revathy,
S. Kokila,
K. Gurushankar
Publication year - 2019
Publication title -
international journal of recent technology and engineering
Language(s) - English
Resource type - Journals
ISSN - 2277-3878
DOI - 10.35940/ijrte.d1172.1284s219
Subject(s) - antibonding molecular orbital , lone pair , natural bond orbital , homo/lumo , density functional theory , spectral line , raman spectroscopy , molecular orbital , molecule , chemistry , molecular physics , molecular vibration , computational chemistry , materials science , atomic physics , electron , physics , atomic orbital , optics , organic chemistry , quantum mechanics , astronomy
The vibrational spectra of 3-bromo-o-xylene have been studied by FTIR and FT-Raman spectra in the regions 4000-400 cm-1 and 3500-50 cm-1 , respectively. The geometrical parameters, frequencies and spectral intensities were calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The experimental and theoretical spectra are compared. The UV–Vis spectral analysis and the HOMO-LUMO of the molecule has been calculated which confirms the charge shift of the molecular system. The natural bond orbital investigation has been found for different bonding, antibonding and lone pair interactions and mapped molecular electrostatic potential (MEP) have also been reported