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October December 2017 1572 JCPS Volume 10 Issue 4 Experimental and theoretical spectroscopic investigations of 4-Bromo-3-methylbenzonitrile A Ajaypraveenkumar, Shajikumar, R. Ganapathi Raman* Department of Physics, Department of Nano Technology, Noorul Islam Centre for Higher Education, Kumaracoil 629 180, Tamilnadu, India. ∗Corresponding author: E-Mail: ganapathiraman83@gmail.com ABSTRACT The experimental and theoretical studies of 4-Bromo-3-methylbenzonitrile (4B3MBN) were inspected for electronic structure, vibrational and other properties by Density Functional Theory (DFT). The FTIR (4000– 400 cm) and FT-Raman (FTR) (3500–50 cm) spectra of 4B3MBN were recorded in the liquid phase (acetone). The molecular geometry and vibrational frequencies of 4B3MBN in the ground state have been calculated by using the theoretical methods (B3LYP) invoking a basis set. In addition, Molecular electrostatic potential (MEP) and atomic charges of carbon, nitrogen and oxygen were calculated. Moreover, thermodynamic properties of the title compound were predicted by computational methods.

Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile