title: Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.
abstract: The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity.
authors.affiliation: School of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182320, Jammu & Kashmir, India.
authors.forename: Ujval
authors.initials: U
authors.lastname: Gupta
authors.affiliation: School of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182320, Jammu & Kashmir, India.
authors.forename: Vinay
authors.initials: V
authors.lastname: Kumar
authors.affiliation: School of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182320, Jammu & Kashmir, India.
authors.forename: Vivek K
authors.initials: VK
authors.lastname: Singh
authors.affiliation: X-ray Crystallography Laboratory, Post-Graduate Department of Physics, University of Jammu, Jammu Tawi 180 006, India.
authors.forename: Rajni
authors.initials: R
authors.lastname: Kant
authors.affiliation: School of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182320, Jammu & Kashmir, India. Electronic address: yugal@smvdu.ac.in.
authors.forename: Yugal
authors.initials: Y
authors.lastname: Khajuria
mesh_terms: D001597:Benzylidene Compounds / Q000737:chemistry*; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D013818:Thermogravimetry
chemical_list: D001597:Benzylidene Compounds; D009570:Nitriles
keywords: Density Functional Theory (DFT); FTIR; NBO; TGA; UV–Vis; VEDA