title: Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.
abstract: 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.
authors.affiliation: Department of Physics, Arignar Anna Govt. Arts College, Namakkal 637 002, India. Electronic address: mkandan2004@yahoo.co.in.
authors.forename: M
authors.initials: M
authors.lastname: Kandasamy
authors.affiliation: Department of Physics, Periyar University, Salem 636 011, India.
authors.forename: G
authors.initials: G
authors.lastname: Velraj
authors.affiliation: Tamilnadu Teachers Education University, Lady Willington College Campus, Chennai 600 005, India.
authors.forename: S
authors.initials: S
authors.lastname: Kalaichelvan
authors.affiliation: Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608 002, Chidambaram, Tamil Nadu, India.
authors.forename: G
authors.initials: G
authors.lastname: Mariappan
mesh_terms: D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity
chemical_list: C000601616:1,5-dimethoxynaphthalene; D009281:Naphthalenes
keywords: 1,5-Dimethoxynaphthalene; DFT; Electronic properties; Ionization potential; NBO; Vibrational spectra