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M

M. Amalanathan

Researcher at Mar Ivanios College

Publications -  36
Citations -  853

M. Amalanathan is an academic researcher from Mar Ivanios College. The author has contributed to research in topics: Natural bond orbital & Density functional theory. The author has an hindex of 16, co-authored 31 publications receiving 620 citations.

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Theoretical and vibrational spectral investigation of sodium salt of acenocoumarol

TL;DR: In this paper, the FT-IR and FT-Raman spectra of acenocoumarol sodium salt in solid phase have been recorded and analyzed with the help of B3LYP density functional theory (DFT) methods.
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Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach.

TL;DR: The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state confirmed the presence of intramolecular charge transfer and the hydrogen bonding interaction.
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Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid)

TL;DR: The FT-IR and Raman spectra of 3,5-dinitrobenzoic acid have been recorded and analyzed and Mulliken population analysis shows the interactions C-N-O⋯H-C and C-O-C.
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NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory.

TL;DR: Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques and the optimized geometry clearly demonstrates cyclo hexanone ring chair conformation is changed into half-chair conformation.