Browsing by Author "Saleem, H."
Now showing items 1-12 of 12
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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 spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine
Chandra, S.; Saleem, H.; Erdogdu, Y.; Subashchandrabose, S.; Krishnan, Akhil R.; Gulluoglu, M. T. (ELSEVIER, 2011)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region ... -
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) ... -
Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods
Babu, N. Ramesh; Subashchandrabose, S.; Padusha, M. Syed Ali; Saleem, H.; Erdogdu, Y. (PERGAMON-ELSEVIER SCIENCE LTD, 2014)The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylyinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been ... -
Synthesis and structural characterization of (E)-N '-((Pyridin-2-y1)Methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DF'T methods
Babu, N. Ramesh; Subashchandrabose, S.; Padusha, M. Syed Ali; Saleem, H.; Manivannan, V.; Erdogdu, Y. (ELSEVIER, 2014)The (E)-N'-((Pyridin-2-yl)methylene)benzohydrazide (PMBH) was synthesized and its structural characterization was made by the X-ray diffraction method. The spectral investigations such as FT-IR, FF-Raman and UV-Visible ... -
Vibrational and conformational analysis on-N-1-N-2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine
Subashchandrabose, S.; Meganathan, C.; Erdogdu, Y.; Saleem, H.; Jajkumar, C.; Latha, P. (ELSEVIER SCIENCE BV, 2013)The molecule N-1-N-2-bis((pyridine-4-yl)methylene)benzene-1,2-diamine (NBPMB) was synthesized and characterized by FT-IR, FT-Raman and UV-Vis., spectra. To identify the stable structure of the molecule meticulous conformational ...