Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid

被引：25
|
作者：
Ulahannan, Rajeev T. [1 ]
Panicker, C. Yohannan [2 ]
Varghese, Hema Tresa [3 ]
Van Alsenoy, C. [4 ]
Musiol, Robert [5 ]
Jampilek, Josef [6 ]
Anto, P. L. [7 ]
机构：
[1] Mar Ivanios Coll, Deparment Phys, Trivandrum, Kerala, India
[2] TKM Coll Arts & Sci, Dept Phys, Kollam, Kerala, India
[3] Fatima Mata Natl Coll, Dept Phys, Kollam, Kerala, India
[4] Univ Antwerp, Dept Chem, B-2610 Antwerp, Belgium
[5] Univ Silesia, Inst Chem, PL-40007 Katowice, Poland
[6] Univ Vet & Pharmaceut Sci, Fac Pharm, Dept Chem Drugs, Brno 61242, Czech Republic
[7] Christ Coll, Dept Phys, Trichur, Kerala, India
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 121卷
关键词：
FTIR; FT-Raman; Quinoline; PED; MEP; INTRAMOLECULAR PROTON-TRANSFER; AB-INITIO; SELECTIVE DETERMINATION; VIBRATIONAL-SPECTRA; BERYLLIUM(II) ION; MOLECULAR-COMPLEX; THIN-FILMS; STATE; CAMPTOTHECINS; FLUORESCENCE;
D O I：
10.1016/j.saa.2013.10.114
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
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, H-1 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. (C) 2013 Elsevier B.V. All rights reserved.
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页码：404 / 414
页数：11
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