Browsing by Author "Manikandan, G."
Now showing items 1-4 of 4
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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, 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 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) ... -
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) ...