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Theoretical calculations of a compound formed by Fe+3 and tris(catechol)

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dc.contributor.author Kara, İzzet
dc.contributor.author Kara, Y.
dc.contributor.author Öztürk Kiraz, A.
dc.contributor.author Mammadov, R.
dc.date.accessioned 2019-08-16T13:09:21Z
dc.date.available 2019-08-16T13:09:21Z
dc.date.issued 2015
dc.identifier.issn 13861425 (ISSN)
dc.identifier.uri http://acikerisim.pau.edu.tr:8080/xmlui/handle/11499/10014
dc.description.abstract Phenolic compounds generally have special smell, easily soluble in water, organic solvents (alcohols, esters, chloroform, ethyl acetate), in aqueous solutions of bases, colorless or colorful, crystalline and amorphous materials. Phenols form colorful complexes when they form compounds with heavy metals. In this study, the structural properties of a compound formed by catechol and Fe+3 are investigated theoretically. The electronic and thermodynamic properties of the complex were also investigated in gas phase and organic solvents at B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) basis set. The formation of Fe-tris(catechol) complex compound is exothermic, and it is difficult to obtain the complex as the temperature increases. The observed and calculated FT-IR and geometric parameters spectra are in good agreement with empirical. ©© 2015 Elsevier B.V.All rights reserved.1.
dc.language.iso English
dc.publisher Elsevier
dc.relation.isversionof 10.1016/j.saa.2015.04.058
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Catechol
dc.subject DFT
dc.subject HOMO-LUMO
dc.subject NBO
dc.subject Phenolic compounds
dc.subject Amorphous materials
dc.subject Heavy metals
dc.subject Organic solvents
dc.subject Phenols
dc.subject Thermodynamic properties
dc.subject Homo-lumo
dc.subject Iron compounds
dc.subject catechol
dc.subject catechol derivative
dc.subject iron
dc.subject chemical structure
dc.subject chemistry
dc.subject conformation
dc.subject electron
dc.subject entropy
dc.subject infrared spectroscopy
dc.subject nuclear magnetic resonance spectroscopy
dc.subject thermodynamics
dc.subject vibration
dc.subject Catechols
dc.subject Electrons
dc.subject Entropy
dc.subject Iron
dc.subject Magnetic Resonance Spectroscopy
dc.subject Models, Molecular
dc.subject Molecular Conformation
dc.subject Spectroscopy, Fourier Transform Infrared
dc.subject Thermodynamics
dc.subject Vibration
dc.title Theoretical calculations of a compound formed by Fe+3 and tris(catechol)
dc.type Article
dc.relation.journal Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
dc.identifier.volume 149
dc.identifier.startpage 592
dc.identifier.endpage 599
dc.relation.publicationCategory Uluslararası Hakemli Dergi
dc.identifier.index Scopus
dc.identifier.index WOS

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