Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

The inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), and quinoxaline (QNOX) complexes with H(2)O were studied using the density functional theory (DFT) approach. The adsorption and H-bond binding energie...

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Detalhes bibliográficos
Publicado no:Heliyon
Main Authors: Enudi, Obieze C., Louis, Hitler, Edim, Moses M., Agwupuye, John A., Ekpen, Francis O., Bisong, Emmanuel A., Utsu, Patrick M.
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier 2021
Assuntos:
Research Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8282981/
https://ncbi.nlm.nih.gov/pubmed/34296019
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.heliyon.2021.e07531
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