Abstract

N. Y. Sugirtha Suni¹, L. Guru Prasad² and R. Ganapathi Raman¹

DOI : http://dx.doi.org/10.13005/ojc/340359

The optimized molecular geometry, mulliken atomic charges, highest occupied molecular orbitals (HOMO) energy, lowest unoccupied molecular orbitals (LUMO)  energy, polarizability and the first order hyperpolarizability of 3-fluoro-4-methylbenzonitrile has  predicted with the help of quantum chemistry calculations by density functional theory (DFT) with B3LYP using 6-311++G(d,p) basis set. FTIR and FT-Raman spectra are investigated and compared with the observed data. Observed HOMO-LUMO energy gap offers the evidence for the presence of intermolecular interactions in the compound. First order hyperpolarizability calculated by quantum calculations infers that the title compound was an efficient tool for future applications in the field of non-linear optics. Natural bond orbitals and the thermodynamical properties were also studied by DFT.

3-Fluoro-4-Methylbenzonitrile; Density Functional Theory (DFT); FTIR; FT-Raman; HOMO; LUMO

[ View HTML Full Text]