Yazar "Joe, I. Hubert" için listeleme
-
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 ... -
FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole
Erdogdu, Y.; Manimaran, D.; Gulluoglu, M. T.; Amalanathan, M.; Joe, I. Hubert; Yurdakul, S. (PLEIADES PUBLISHING INC, 2013)The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6-311G(d, p) and 6-311++G(d, p) and cc-pVQZ as ... -
Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone
Erdogdu, Y.; Unsalan, O.; Amalanathan, M.; Joe, I. Hubert (ELSEVIER SCIENCE BV, 2010)In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid ... -
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, ... -
Molecular structure, vibrational spectral investigation and the confirmation analysis of 4-Methylesculetin molecule
Erdogdu, Y.; Guzel, M.; Gulluoglu, M. T.; Amalanathan, M.; Saglam, S.; Joe, I. Hubert (PLEIADES PUBLISHING INC, 2014)In this work, FT-IR, FT-Raman, and FT-NMR spectra of 4-Methylesculetin molecule are presented for the first time. FT-IR, FT-Raman, and FT-NMR spectra of 4MEC have been recorded and analyzed. The FT-IR and FT-Raman spectra ... -
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. ...
