S. Premkumar
30 Papers
13 Citations
S. Premkumar is an academic researcher. The author has contributed to research in topics: Molecular orbital & Chemistry. The author has an hindex of 9, co-authored 20 publications.
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Papers
DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine
TL;DR: The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method and vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program.
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Vibrational spectroscopic, molecular docking and density functional theory studies on 2-acetylamino-5-bromo-6-methylpyridine
TL;DR: It has been identified that the AABMP molecule can act as a good inhibitor against lung cancer and the molecular reactivity and stability were investigated using the frontier molecular orbital analysis and the related quantum chemical molecular properties.
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Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile.
TL;DR: The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded and the Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule.
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Vibrational Spectroscopic and Structural Investigations of 2-Amino-6-Methoxy-3-Nitropyridine: a DFT Approach
S. Premkumar,T. N. Rekha,Beulah J.M. Rajkumar,R. Mohamed Asath,A. Jawahar,T. Mathavan,A. Milton Franklin Benial +6 more
TL;DR: In this paper, the conformational analysis of 2-amino-6-methoxy-3-nitropyridine molecule (AMNP) has been carried out using density functional theory calculations.
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Vibrational, spectroscopic, molecular docking and density functional theory studies on N-(5-aminopyridin-2-yl)acetamide
TL;DR: In this paper, a conformational analysis was carried out for N -(5-aminopyridin-2-yl)acetamide (APA) molecule and the most stable, optimized structure was predicted by the density functional theory calculations using the B3LYP functional with cc-pVQZ basis set.
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