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

Kara, İzzet; Kara, Yesim S.; Kiraz, Aslı Öztürk; Mammadov, Ramazan

doi:10.1016/j.saa.2015.04.058

Cited by 18 publications

(10 citation statements)

References 39 publications

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“…Actually it is known that catechol acts as a bidentate ligand and can form an octahedral tris-catecholate complex with iron [32]. In literature, theoretical calculations give Fe-O distances of 1.92 Å [33], in good agreement with the XAS results of the present study. Finally, rutin and esculetol induce at pH 4 the precipitation of a thin layer of conversion organometallic products on iron surface in which Fe 3+ is likely coordinated to the organic molecules through the catechol groups, as illustrated in Fig.…”

Section: Discussionsupporting

confidence: 90%

“…The Fe-Fe distances can be evaluated between 3 Å to 3.5 Å for all compounds. These atomic distance values are coherent with many iron polyphenolate compounds, already studied by X-ray absorption spectroscopy [33].…”

Section: Veys-renaux Et Alsupporting

confidence: 74%

“…Nevertheless, the chemical bonding environment of the iron cation in the three Fe-polyphenolate compounds can be well modelled with an octahedral coordination FeO 6 , as analysed by some authors [32,33], in particular by Z. Wang in the case of some polyphenols plant extracts [34].…”

Section: Veys-renaux Et Almentioning

confidence: 99%

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Conversion of steel by polyphenolic model molecules: Corrosion inhibition mechanism by rutin, esculin, esculetol

et al. 2018

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A B S T R A C TThis paper focuses on the potential corrosion protection of steel in presence of three polyphenolic model molecules (rutin, esculin, esculetol) in a weak acidic medium (pH = 4). From an electrochemical point of view, the cathodic inhibition was attributed to the oxygen scavenger role of the considered antioxidant compounds. SEM observations, Raman spectroscopy and Synchrotron X-ray absorption spectroscopy revealed furthermore the formation of a surface film by precipitation of iron polyphenolate conversion products, in which iron III is likely coordinated with free-catechol groups. Glycosylated catechol groups are rather adsorbed on a FeOOH layer.

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Section: Discussionsupporting

confidence: 90%

Section: Veys-renaux Et Alsupporting

confidence: 74%

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Conversion of steel by polyphenolic model molecules: Corrosion inhibition mechanism by rutin, esculin, esculetol

et al. 2018

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“…HOMO-LUMO energy difference represents the chemical reactivity of a molecule. The low HOMO-LUMO gap levels aren't beneficial to hole-injection [27] and evidence of the high probability of the charge transfer in the molecule [28].…”

Section: Electronic Propertiesmentioning

confidence: 99%

Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties

Kiraz

2019

International Journal of Secondary Metabolite

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Theobromine exists in cocoa, which has an antioxidant ingredient. It is also affect our nervous system. For this reason, it's very important to know the properties of the theobromine. Theobromine is an experimentally studied molecule in the health and pharmaceutical fields. However, there are not many studies on theobromine properties in the theoretical field. Here, we show how theobromine electronic and antioxidant properties change with temperature theoretically. The calculations, were done by using Density Functional Theory (DFT), at B3LYP/6-31G(d,p) level. Six different temperature values (263.15 K, 273.15 K, 288.15 K, 298.15 K, 318.15 K, 328.15 K) were taken into account. Our results presented that the electronic structure of the theobromine didn't change while the antioxidant properties were changed. Theobromine indicated the most antioxidant property at 263.15 K. Therefore, this situation should be taken into consideration in order to benefit more from the antioxidant properties of theobromine in the field of health and pharmaceuticals.

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“…The energy gap values between HOMO and LUMO of the title compound is 1.64 and 0.93eV. These small values are the evidence of the high probability of the charge transfer in the molecule [46]. The theoretical optical properties of the biomolecules generally determine by the timedependent density functional theory (TD-DFT) approach.…”

Section: Electronic Propertiesmentioning

confidence: 99%

STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

Kiraz¹,

Kaya²

2017

NWSA

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The use of biomaterials is increasing today and some of the most challenging materials are Calcium compounds. This computational study on calcium compound provides a framework for new materials design and selection for biomaterials used in many areas. The reason of that Ca(PO -4 ) 2 compound studied for this work. All the calculations are carried out on the Gaussian 09.C1 program using Density Functional Theory with the B3LYP hybrid functional method, GEN basis set (we used for phosphorus and oxygen 6-31++G(d, p), for calcium cc-pVDZ). The low HOMO-LUMO gap (1.64eV for DFT at B3LYP/GEN basis level, 0.93eV for TD-DFT at B3LYP/GEN basis level) for the molecule explains the chemical reactivity.Keywords

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

Cited by 18 publications

References 39 publications

Conversion of steel by polyphenolic model molecules: Corrosion inhibition mechanism by rutin, esculin, esculetol

Conversion of steel by polyphenolic model molecules: Corrosion inhibition mechanism by rutin, esculin, esculetol

Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties

STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

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