Kandasamy M, Velraj G, Kalaichelvan S, Mariappan G
Department of Physics, Arignar Anna Govt. Arts College, Namakkal 637 002, India.
Department of Physics, Periyar University, Salem 636 011, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 5;134:191-9. doi: 10.1016/j.saa.2014.06.092. Epub 2014 Jun 21.
In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.
