title: A new look into conformational, vibrational and electronic structure analysis of 3,4-dimethoxybenzonitrile.
abstract: The FTIR and FT-Raman spectra of 3,4-dimethoxybenzonitrile (34DMBN) have been analysed. Quantum chemical studies were performed with B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVTZ basis sets. The electron donating effect of -OCH3 and electron withdrawing effect of -C≡N groups on the ring parameters were thoroughly analysed. The structural parameters, energies, thermodynamic properties, vibrational frequencies and the NBO charges of 34DMBN were determined. The (1)H and (13)C chemical shifts with respect to TMS were investigated and also calculated theoretically using the gauge independent atomic orbital method and compared with the experimental data. The delocalisation energy of different types of bonding interactions was investigated.
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.forename: L
authors.initials: L
authors.lastname: Devi
authors.forename: P
authors.initials: P
authors.lastname: Remya
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D000840:Anisoles / Q000737:chemistry*; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: C586042:3,4-dimethoxybenzonitrile; D000840:Anisoles; D009570:Nitriles
keywords: 3,4-Dimethoxybenzonitrile; DFT; FT-Raman; FTIR; NBO; NMR