title: Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid.
abstract: FT-IR, FT-Raman and (1)H NMR spectra of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid were recorded and obtained data were confronted with the computed using Gaussian09 software package. DFT/B3LYP, B3PW91 calculations have been done using 6-31G* and SDD basis sets, to investigate the vibrational frequencies and geometrical parameters. The assignments of the normal modes are done by potential energy distribution (PED) calculations. The calculated first hyperpolarizability is comparable with the reported values of similar quinoline derivatives and is an attractive object for future studies of non-linear optics. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. MEP predicts the most reactive part in the molecule. The calculated (1)H NMR results are in good agreement with experimental data.
authors.affiliation: Department of Physics, Mar Ivanios College, Trivandrum, Kerala, India.
authors.forename: Rajeev T
authors.initials: RT
authors.lastname: Ulahannan
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: C
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland.
authors.forename: Robert
authors.initials: R
authors.lastname: Musiol
authors.affiliation: Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1/3, 61242 Brno, Czech Republic.
authors.forename: Josef
authors.initials: J
authors.lastname: Jampilek
authors.affiliation: Department of Physics, Christ College, Irinjalakkuda, Thrissur, Kerala, India.
authors.forename: P L
authors.initials: PL
authors.lastname: Anto
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D015363:Quinolones / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D014732:Vibration
chemical_list: D002264:Carboxylic Acids; D015363:Quinolones
keywords: DFT; FT-Raman; FTIR; MEP; PED; Quinoline