Browsing by Author "Sajan, D."
Now showing items 1-6 of 6
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DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin
Sajan, D.; Erdogdu, Y.; Reshmy, R.; Dereli, O.; Thomas, K. Kurien; Joe, I. Hubert (PERGAMON-ELSEVIER SCIENCE LTD, 2011)The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized ... -
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
Sajan, D.; Lakshmi, K. Udaya; Erdogdu, Y.; Joe, I. Hubert (PERGAMON-ELSEVIER SCIENCE LTD, 2011)The near-infrared Fourier transform (NIR-FT) Raman and Fourier transform infrared (FT-IR) spectral analyses of 2,6-bis(benzylidene)cyclohexanone (BBC) molecule, a potential drugs for the treatment of P388 leukemia cells, ... -
Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations
Erdogdu, Y.; Unsalan, O.; Sajan, D.; Gulluoglu, M. T. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational ... -
Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations
Erdogdu, Y.; Dereli, O.; Sajan, D.; Joseph, L.; Unsalan, O.; Gulluoglu, M. T. (TAYLOR & FRANCIS LTD, 2012)FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled ... -
Vibrational spectra and first-order molecular hyperpolarizabilities of p-hydroxybenzaldehyde dimer
Sajan, D.; Erdogdu, Y.; Kuruvilla, Thomas; Joe, I. Hubert (ELSEVIER SCIENCE BV, 2010)Single crystals of p-hydroxybenzaldehyde (PHBA) were grown by the slow evaporation technique and vibrational spectral analysis was carried out using near-IR Fourier transform Raman and Fourier transform IR spectroscopy. ... -
Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin
Joseph, Lynnette; Sajan, D.; Reshmy, R.; Sasi, B. S. Arun; Erdogdu, Y.; Thomas, K. Kurien (PERGAMON-ELSEVIER SCIENCE LTD, 2012)The powder form NIR-FT Raman and FT-IR spectra of 3-acetyl-7-methoxycoumarin (3A7MC) have been recorded in the regions 4000-400 and 3500-100 cm(-1), respectively. The equilibrium geometry, vibrational frequencies, band ...
