Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

S Muthu, A Prabhakaran - Spectrochimica Acta Part A: Molecular and …, 2014 - Elsevier
In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and
quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title …

Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

SR Sheeja, NA Mangalam, MRP Kurup, YS Mary… - Journal of Molecular …, 2010 - Elsevier
FT-IR spectrum of quinoline-2-carbaldehyde benzoyl hydrazone (HQb·· H2O) was recorded
and analyzed. The synthesis and crystal structure data are also described. The vibrational …

Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 4-chlorophenyl quinoline-2-carboxylate

E Fazal, CY Panicker, HT Varghese… - … Acta Part A: Molecular …, 2015 - Elsevier
Abstract FT-IR and FT-Raman spectra of 4-chlorophenyl quinoline-2-carboxylate were
recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum …

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

RT Ulahannan, CY Panicker, HT Varghese… - … Acta Part A: Molecular …, 2014 - Elsevier
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 …

Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1, 2-dihydroquinoline-8-carboxylic acid

RT Ulahannan, CY Panicker, HT Varghese… - … Acta Part A: Molecular …, 2014 - Elsevier
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 …

A characterization study on 2, 6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations

G Yildirim, Y Zalaoglu, C Kirilmis, M Koca… - … Acta Part A: Molecular …, 2011 - Elsevier
This study deals with the identification of a title compound, 2, 6-dimethyl-4-nitropyridine N-
oxide by means of theoretical calculations. The optimized molecular structures, vibrational …

Theoretical investigations of α, α, α-trifluoro-3,-p and o-nitrotoluene by means of density functional theory

G Yildirim, SD Senol, M Dogruer, O Ozturk… - … Acta Part A: Molecular …, 2012 - Elsevier
This study reports the optimized molecular structures, vibrational frequencies including
Infrared intensities and Raman activities, corresponding vibrational assignments, 1H and …

Quantum mechanical investigation of vibrational and electronic spectra of some 5-substituted isoquinolines

V Sathyanarayanamoorthi - Indian Journal of Pure & Applied …, 2016 - ir.psgcas.ac.in
Fourier Transform infrared (FTIR) and FT-Raman spectra of 5-bromoisoquinoline (5-BIQ), 5-
aminoisoquinoline (5-AIQ) and 5-nitroisoquinoline (5-NIQ) have been recorded and …

Synthesis, spectral characterization and density functional theory exploration of 1-(quinolin-3-yl) piperidin-2-ol

M Suresh, MSA Padusha, S Bharanidharan… - … Acta Part A: Molecular …, 2015 - Elsevier
The experimental and theoretical vibrational frequencies of a newly synthesized compound,
namely 1-(quinolin-3-yl) piperidin-2-ol (QPPO) are analyzed. The experimental FT-IR (4000 …

Vibrational spectroscopic and molecular docking study of 4-Methylphenylquinoline-2-carboxylate

E Fazal, CY Panicker, HT Varghese… - … Acta Part A: Molecular …, 2015 - Elsevier
Abstract FT-IR and FT-Raman spectra of 4-Methylphenylquinoline-2-carboxylate were
recorded and analyzed. The structure of the molecule has been optimized and structural …