Browsing by Author "Sundaraganesan, N."
Now showing items 1-20 of 26
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DFT, FT-Raman, FT-IR and FT-NMR studies of 4-phenylimidazole
Gulluoglu, M. T.; Erdogdu, Y.; Karpagam, J.; Sundaraganesan, N.; Yurdakul, S. (ELSEVIER SCIENCE BV, 2011)The experimental and theoretical vibrational spectra of 4-phenylimidazole (4-PI) were studied. The FT-IR, FT-Raman and FT-NMR spectra of 4-PI molecule was recorded in the powder form. The tautomeric, structural and ... -
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
Karabacak, M.; Cinar, M.; Kurt, M.; Babu, P. Chinna; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities ... -
FT-IR and FT-Raman spectra, vibrational assignments, NBO analysis and DFT calculations of 2-amino-4-chlorobenzonitrile
Sudha, S.; Sundaraganesan, N.; Kurt, M.; Cinar, M.; Karabacak, M. (ELSEVIER SCIENCE BV, 2011)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBC analysis of 2-amino-4-chlorobenzonitrile (2A4CBN). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra ... -
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
Swaminathan, J.; Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311 G(d,p) ... -
FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method
Sas, E. B.; Kurt, M.; Karabacak, M.; Poiyamozhi, A.; Sundaraganesan, N. (ELSEVIER, 2015)In this study, geometrical optimization, FT-IR (4000-400 cm(-1)), FT-Raman (4000-40 cm(-1)), dispersive Raman (4000-40 cm-1) spectroscopic analysis, electronic structure and H-1 and C-13 nuclear magnetic resonance (NMR) ... -
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
Karabacak, M.; Cinar, Z.; Kurt, M.; Sudha, S.; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination ... -
FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline
Rani, A. Usha; Sundaraganesan, N.; Kurt, M.; Cinar, M.; Karabacak, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data ... -
The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
Cinar, Z.; Karabacak, M.; Cinar, M.; Kurt, M.; Babu, P. Chinna; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational ... -
Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods
Sundaraganesan, N.; Meganathan, C.; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2008)The Fourier transform Raman (3500-50 cm(-1)) and Fourier transform infrared (4000-400 cm(-1)) spectra of 2-amino-5-methylpyridine and 2-amino-6-methylpyridine have been measured in solid phase. The Fourier transform gas ... -
Molecular structure and vibrational spectra of 2-and 5-methylbenzimidazole molecules by density functional theory
Gulluoglu, M. Tahir; Ozduran, Mustafa; Kurt, Mustafa; Kalaichelvan, S.; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)The FT-IR and FT-Raman spectra of 2-methylbenzimidazole (2-MB) and 5-methylbenzimidazole (5-MB) molecules have been recorded between 400-4000 cm(-1) and 50-3500 cm(-1) region, respectively. The molecular geometry and ... -
Molecular Structure and Vibrational Spectra of Alpha-Benzoinoxime by Density Functional Method
Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T.; Sundaraganesan, N.; Turkkan, E.; Sayin, U.; Ozmen, A. (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2014)In the present study, an exhaustive conformational search of the Alpha-benzoinoxime has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum was also recorded ... -
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
Kavitha, E.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation ... -
Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid
Meganathan, C.; Sebastian, S.; Kurt, M.; Lee, Keun Woo; Sundaraganesan, N. (WILEY-BLACKWELL, 2010)Vibrational spectral analysis was carried out for 4-methoxy-2-methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FT-IR) (solid, gas phase) and FT-Raman spectroscopy in the range of 400-4000 and 10-3500 cm(-1) ... -
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations
Sundaraganesan, N.; Elango, G.; Meganathan, C.; Karthikeyan, B.; Kurt, M. (TAYLOR & FRANCIS LTD, 2009)Vibrational frequencies and geometrical parameters of 4-piperidone (4-PID) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) and 6-311+G(3df,2p) ... -
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method
Ayyappan, S.; Sundaraganesan, N.; Kurt, M.; Sertbakan, T. R.; Ozduran, M. (WILEY, 2010)In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic ... -
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole
Sudha, S.; Karabacak, M.; Kurt, M.; Cinar, M.; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2011)In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman ... -
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide
Karpagam, J.; Sundaraganesan, N.; Sebastian, S.; Manoharan, S.; Kurt, M. (WILEY, 2010)The Fourier-transform infrared spectrum of 3-hydroxy-2-naphthoic acid hydrazide (3H2NAH) was recorded in the region 4000-400 cm(-1). The Fourier-transform Raman spectrum of 3H2NAH was also recorded in the region 3500-10 ... -
Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations
Kurt, M.; Babu, P. Chinna; Sundaraganesan, N.; Cinar, M.; Karabacak, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2011)In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-chloro-7-nitrobenzofurazan (NBD-Chloride). The FT-IR (400-4000 cm(-1)) and ... -
The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
Karabacak, M.; Cinar, M.; Kurt, M.; Poiyamozhi, A.; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2014)The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra have been interpreted in terms of fundamentals modes, combination ... -
The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method
Karabacak, M.; Kurt, M.; Cinar, M.; Ayyappan, S.; Sudha, S.; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically ...
