Interaction of N-hydroxyacetamide with vanadate: A density functional study

Duarte, Hélio A.; Paniago, Eucler B.; Carvalho, Sandra Helena Vieira de; Almeida, Wagner B. De

doi:10.1016/s0162-0134(98)10066-1

Cited by 22 publications

(28 citation statements)

References 18 publications

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“…Recently, it has been shown that DFT calculations combined with the UAHF/PCM method can be used to estimate the equilibrium constants in solution which are in reasonable agreement with the experiments 18, 19. The chemical equilibrium of the Al 3+ /citrate 20, VO 2+ / N ‐hydroxyacetamide 20, 21, VO 2 + / N ‐hydroxyacetamide 22, histamine acid 23, and the Fe 2+ and Fe 3+ hydrolysis 24, 25 have been theoretically investigated with remarkable success, providing information about the thermodynamics, electronic, and geometrical properties of the species.…”

Section: Introductionsupporting

confidence: 58%

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DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution

Abreu

Guimarães

Duarte

2008

Int J of Quantum Chemistry

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Chemical speciation of Mn(II) in aqueous solution has been investigated by means of density functional methods. Different geometries and electronic states of all species arising from the Mn(II) hydrolysis have been calculated. The Gibbs free energy of the hydrolysis reaction and the respective equilibrium constants have been estimated and compared with the available experimental data. Polarizable continuum model (PCM-UAHF/6-31ϩG(d)) was used to estimate the solvation energy. The ionization potential of the predominant species are linearly dependent on the number of hydroxyls in their structure. The Mn(II)/Mn(III) oxidation potential estimate is in good agreement with the experimental value, about 0.2 V smaller. The estimated hydrolysis reaction energies are in good agreement with the experimental values with an error of about 3 kcal mol Ϫ1 (PBE/TZVP). The unique exception is the [Mn(OH) 3 ] Ϫ hydrolysis constant which is not in good agreement with the experimental value. This is attributed to inaccuracy of the presently available experimental value and the PCM solvation free energy estimate. The results shown in this work reinforce the importance of the chemical speciation in order to understand at a molecular level the mechanism of processes involving transition metal ions.

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Section: Introductionsupporting

confidence: 58%

“…The reference state for the water used in the thermodynamic cycle has been subject of controversy 40–42. The use of 1 mol L −1 of concentration as standard state of the water has been successfully used by our group for estimating stability constants and pKa values 20–25, 43 and it was the choice for this work. In the Eq.…”

Section: Computational Aspectsmentioning

confidence: 99%

DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution

Abreu

Guimarães

Duarte

2008

Int J of Quantum Chemistry

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“…First the reaction of the VO 2 þ cation with the deprotonated ligand (HL À ) and one water molecule, followed by an intramolecular proton transfer from the H 2 O molecule to one of the two oxo ligands (12). As shown in this Figure, this species is really VO(OH) 2 HL.…”

Section: Structures Of the Complexesmentioning

confidence: 90%

“…In previous papers, we have demonstrated how combined potentiometric, spectrophotometric and 51 V NMR methods allowed the identification of several species and determination of their formation constants in aqueous solution containing vanadium(V) and acetohydroxamic acid [11,12] and b-alaninehydroxamic acid [13]. In both systems, at least two vanadium-ligand 0020-1693/$ -see front matter Ó 2010 Elsevier B.V. All rights reserved.…”

Section: Introductionmentioning

confidence: 99%

Formation and structure in aqueous solution of complexes between vanadium(V) and aminohydroxamic acids that potentiates vanadium’s insulinomimetic activity: l-glutamic γ-hydroxamic and l-aspartic-β-hydroxamic acids

Miranda

Carvalho

Yamaki

et al. 2010

Inorganica Chimica Acta

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“…The interaction of V(V) and V(IV) with hydroxamic acids is attracting much attention [23][24][25][26][27]. This is due to fact that hydroxamic acids are also biologically very important.…”

Section: Introductionmentioning

confidence: 99%