Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular po...

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Detalles Bibliográficos
Autores principales: Ejuh, G. W., Ndjaka, J. M. B., Tchangnwa Nya, F., Ndukum, P. L., Fonkem, C., Tadjouteu Assatse, Y., Yossa Kamsi, R. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7603795/
https://www.ncbi.nlm.nih.gov/pubmed/33162643
http://dx.doi.org/10.1007/s11082-020-02617-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7603795/
https://www.ncbi.nlm.nih.gov/pubmed/33162643
http://dx.doi.org/10.1007/s11082-020-02617-w

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