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A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties

The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for Raman and IR of 5-chlorouracil have been analyzed all fundamental vibrational modes using the outcome results of DFT at 6-311++G** o...

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Detalles Bibliográficos
Autores principales:	Singh, J. S., Khan, Mohd. Shahid, Uddin, Saeed
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer Berlin Heidelberg 2022
Materias:	Original Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8968244/ https://www.ncbi.nlm.nih.gov/pubmed/35378874 http://dx.doi.org/10.1007/s00289-022-04181-7

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