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

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 H2O were studied using the density functional theory (DFT) approach. The adsorption and H-bond binding energies,...

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Bibliographic Details
Main Authors: Obieze C. Enudi, Hitler Louis, Moses M. Edim, John A. Agwupuye, Francis O. Ekpen, Emmanuel A. Bisong, Patrick M. Utsu
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:Heliyon
Subjects:
Diazanaphthalenes
Quinolone
Aqueous
DFT
Adsorption
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844021016340

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http://www.sciencedirect.com/science/article/pii/S2405844021016340

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