Search

Your search keyword '"Jeyaseelan, S."' showing total 14 results
Start Over Author "Jeyaseelan, S." Publication Type Conference Materials
14 results on '"Jeyaseelan, S."'

14. Conformational, vibrational spectroscopic and quantum chemical studies on 5-methoxyindole-3-carboxaldehyde: A DFT approach.

Author

Jeyaseelan, S. Christopher, Hussain, Shamima, Premkumar, R., Rekha, T. N., Benial, A. Milton Franklin, Singh, Biswas, and Das

Subjects
INDOLE, INDOLE derivatives, LIGANDS (Biochemistry), MOLECULAR structure, POTENTIAL energy, MOLECULAR orbitals, NATURAL orbitals
Abstract

Indole and its derivatives are considered as good ligands for various disease causing proteins in human because of presence of the single nitrogen atom. In the present study, the potential energy surface scan was performed for the most stable molecular structure of the 5-Methoxyindole-3-carboxaldehyde (MICA) molecule. The most stable molecular structure was optimized by DFT/B3LYP method with 6-311G++ (d, p) basis set using Gaussian 09 program package. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculations using VEDA 4.0 program. The Frontier molecular orbitals analysis was performed and related molecular propertieswere calculated. The possible electrophilic and nucleophilic reactive sites of the molecule were studied using molecular electrostatic potential analysis, which confirms the bioactivity of the molecule. The natural bond orbital analysis was also performed to confirm the bioactivity of the title molecule. [ABSTRACT FROM AUTHOR]

Published
2018
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results