title: FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin.
abstract: 3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. (1)H and (13)C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method.
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: S
authors.initials: S
authors.lastname: Sakiladevi
authors.forename: M K
authors.initials: MK
authors.lastname: Marchewka
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D003374:Coumarins / Q000737:chemistry*; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D003374:Coumarins; C094809:3-acetylcoumarin