Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on molecular structure and on energy are implemented using the 6-311++G(d,p) basis set by DFT/B3LYP method. The UV-Vis spectrum of 5B3N2C was obtained by TD-DFT with chloroform as a solvent. The analysis of molecular elect...

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Detalles Bibliográficos
Autores principales: Arulaabaranam, K., Muthu, S., Mani, G., Ben Geoffrey, A.S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8165421/
https://www.ncbi.nlm.nih.gov/pubmed/34095571
http://dx.doi.org/10.1016/j.heliyon.2021.e07061

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8165421/
https://www.ncbi.nlm.nih.gov/pubmed/34095571
http://dx.doi.org/10.1016/j.heliyon.2021.e07061

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