Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets. The optimized geometry and the vibrational analysis for energetically most sta...

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Detalles Bibliográficos
Autores principales: Sivaprakash, S., Prakash, S., Mohan, S., Jose, Sujin P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6667931/
https://www.ncbi.nlm.nih.gov/pubmed/31388583
http://dx.doi.org/10.1016/j.heliyon.2019.e02149

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6667931/
https://www.ncbi.nlm.nih.gov/pubmed/31388583
http://dx.doi.org/10.1016/j.heliyon.2019.e02149

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