Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule

In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic, and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE methods using the cc-pVDZ basis set have been described to investigate the influence of fluorine (F) atom, which is an electron donor, on the...

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Detalles Bibliográficos
Autores principales: Tsague, L. Fomekong, Ejuh, G.W., Ngoupo, A. Teyou, Assatse, Y. Tadjouteu, Kamsi, R.A. Yossa, Abe, M.T. Ottou, Ndjaka, J.M.B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10558915/
https://www.ncbi.nlm.nih.gov/pubmed/37809998
http://dx.doi.org/10.1016/j.heliyon.2023.e19647

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