title: Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid.
abstract: Quinoline derivatives have good nonlinear optical properties and have been extensively studied due to their great potential application in the field of organic light emitting diodes. Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman activities of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid in the ground state were reported. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The synthesis, (1)H NMR and PES scan results are also discussed. Nonlinear optical behavior of the examined molecule was investigated by the determination of first hyperpolarizability. The calculated HOMO and LUMO energies show the chemical activity of the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives.
authors.affiliation: Deparment 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; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D002264:Carboxylic Acids; D015363:Quinolones
keywords: FT-Raman; FTIR; MEP; PED; Quinoline