Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy

Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy

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The theortical calculations of phenol, phenoxy, phenol-water complex, phenoxy-water complex (I, II, III, IV) were studied by quantum chemical calculations. The optimized structures of the compounds were obtained by the Density functional theory (DFT) in gas phase at B3LYP / 6-311G (d, p) & MP2...

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Bibliographic Details
Main Author:	Kawkab A. H. Al-ali
Format:	Article
Language:	English
Published:	University of Thi-Qar 2019-05-01
Series:	مجلة علوم ذي قار
Subjects:	Phenoxy Intermolecular Hydrogen Bonding DFT
Online Access:	http://jsci.utq.edu.iq/index.php/main/article/view/197

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