Browsing by Author "Thanikachalam, V."
Now showing items 1-8 of 8
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Density functional theory studies on 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone
Saleem, H.; Krishnan, Akhil R.; Erdogdu, Y.; Subashchandrabose, S.; Thanikachalam, V.; Manikandan, G. (ELSEVIER SCIENCE BV, 2011)The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone (BHMBC) have been investigated by using density functional theory ... -
FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid
Saleem, H.; Subashchandrabose, S.; Erdogdu, Y.; Thanikachalam, V.; Jayabharathi, J. (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters ... -
FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
Subashchandrabose, S.; Krishnan, Akhil R.; Saleem, H.; Thanikachalam, V.; Manikandan, G.; Erdogdu, Yusuf (ELSEVIER, 2010)A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-mazol-3-yl) ethane (BAMTE) The FT-IR and FT-Raman spectra of BAMTE were ... -
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method
Subashchandrabose, S.; Saleem, H.; Erdogdu, Y.; Rajarajan, G.; Thanikachalam, V. (PERGAMON-ELSEVIER SCIENCE LTD, 2011)FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (POPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities ... -
FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide
Thanikachalam, V.; Periyanayagasamy, V.; Jayabharathi, J.; Manikandan, G.; Saleem, H.; Subashchandrabose, S.; Erdogdu, Y. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)Quantum mechanical calculation of optimized parameters, vibrational wavenumbers and energies of (E)-1-4-nitrobenzylidenethiocarbonohydrazide ((E)-1-4-NBTCH) was carried out using Hatree Fock (HF) with 6-31G(d,p), 6-311G(d,p) ... -
Structural and vibrational studies on (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid using experimental and DFT methods
Saleem, H.; Erdogdu, Y.; Subashchandrabose, S.; Thanikachalam, V.; Jayabharathi, J.; Babu, N. Ramesh (ELSEVIER SCIENCE BV, 2012)The structural and spectroscopic properties of (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid ((E)-2-HBAPPA) has been investigated by using theoretical and experimental methods. Using the computational studies ... -
Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid
Subashchandrabose, S.; Saleem, H.; Erdogdu, Y.; Dereli, O.; Thanikachalam, V.; Jayabharathi, J. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)The (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid (E)-2HBAMBA was synthesized. The FT-IR, FT-Raman and UV-vis spectra have been recorded and characterized. Theoretical wavenumbers along with IR and Raman intensities ... -
Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane
Subashchandrabose, S.; Thanikachalam, V.; Manikandan, G.; Saleem, H.; Erdogdu, Y. (PERGAMON-ELSEVIER SCIENCE LTD, 2016)Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT -Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) ...