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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Bibliografische gegevens
Hoofdauteur:	Kawkab A. H. Al-ali
Formaat:	Artikel
Taal:	English
Gepubliceerd in:	University of Thi-Qar 2019-05-01
Reeks:	مجلة علوم ذي قار
Onderwerpen:	Phenoxy Intermolecular Hydrogen Bonding DFT
Online toegang:	http://jsci.utq.edu.iq/index.php/main/article/view/197

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