TITLE:
Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory
AUTHORS:
Jyothi Prashanth, Gaddam Ramesh, Jarupula Laxman Naik, Jai Kishan Ojha, Byru Venkatram Reddy, Gandham Ramana Rao
KEYWORDS:
4-Methyl-3-Nitrobenzoic Acid, Vibrational Spectra, DFT, First Order Hyperpolarizability
JOURNAL NAME:
Optics and Photonics Journal,
Vol.5 No.3,
March
25,
2015
ABSTRACT: The Fourier Transform Infrared (FTIR) and FT-Raman spectra of
4-methyl-3-nitrobenzoic acid have been recorded in the range 4000 - 400 cm-1 and 3500 -
50 cm-1,
respectively. The optimized geometry of the molecule, its vibrational
frequencies along with corresponding intensities have been computed using the
Density Functional Theory (DFT) employing B3LYP/6-311++G basis set. The scaled
values of harmonic vibrational frequencies obtained in the computations have
been compared with their experimental counter parts. The scaling factors have been
refined to reproduce the frequencies with an RMS error of 11.68 cm-1 between
the experimental and computed frequencies. The theoretically constructed
spectra agree satisfactorily with those of experimental spectra. First order
hyperpolarizability constants have also been evaluated.