Coordinating Properties of Pyrone and Pyridinone Derivatives, Tropolone and Catechol toward the VO<sup>2+</sup> Ion: An Experimental and Computational Approach

Sanna, Daniele; Buglyó, Péter; Bíró, Linda; Micera, Giovanni; Garribba, Eugenio

doi:10.1002/ejic.201101249

Cited by 55 publications

(44 citation statements)

References 97 publications

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“…These parameters allow us to distinguish [VO(ema)(citrH − 1 )] 3 − from cis-[VO(ema) 2 (OH)] − (VIII in Fig. 5) and [VO(citrH − 1 ) 2 ] 6 − (A z of 167.3 and 154.6 × 10 − 4 cm − 1 , respectively [46,67]). …”

Section: Resultsmentioning

confidence: 98%

“…The study of the ternary systems VO 2+ /Htrop/lactate and VO 2+ / Htrop/citrate is complicated by the presence in solution of the solid complex [VO(trop) 2 ] [46], which causes a marked decrease of the signal to noise ratio. This precluded the pH-potentiometric study and the determination of the thermodynamic stability constants.…”

Section: Resultsmentioning

confidence: 99%

“…8) is copresent; this species is easily distinguishable from the bis-chelated complexes formed by ethylmaltol and kojic acid, cis-[VO(ema) 2 Fig. 8), whose A z are 170.1 and 171.1× 10 − 4 cm − 1 [46]. Therefore, without any doubt, these species must be considered as mixed complexes formed by VO 2 + , hTf and carrier; the A z value is comparable with that reported by us (164.7 × 10 − 4 cm − 1 [30]) and Kiss and CostaPessoa (165.5 × 10 − 4 cm − 1 [26]) for the ternary system with maltol.…”

Section: The Ternary Systems With Human Serum Transferrinmentioning

confidence: 98%

“…Of course, the concentration of VO(ema) 2 (hTf) and VO(koj) 2 (hTf) depends on the number of accessible histidines, 12 on the protein surface [74] plus those of the two Fe-binding sites, exposed when iron is not coordinated and the conformation of hTf is open. Significantly, the order of logβ for cis-VO(ma) 2 (hTf) [30], cis-VO(ema) 2 (hTf) and cis-VO(koj) 2 (hTf) reflects the order of stability of cis-[VO(ma) 2 [45,46,75]: since ethylmaltolate is the more basic ligand it forms the more stable mixed complexes, while kojate, the less basic, forms the less stable ternary species.…”

Section: (H 2 O)] and Cis-[vo(ema) 2 (H 2 O)] Is Replaced By An Imidamentioning

confidence: 98%

“…(1) and (2), logβ 1 for (VO)hTf is known [26,28,73], the concentrations of VO(ema) 2 (hTf), VO(koj) 2 [46]). …”

Section: (H 2 O)] and Cis-[vo(ema) 2 (H 2 O)] Is Replaced By An Imidamentioning

confidence: 99%

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Transport of the anti-diabetic VO2+ complexes formed by pyrone derivatives in the blood serum

Sanna

Bíró

Buglyó

et al. 2012

Journal of Inorganic Biochemistry

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Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

Section: The Ternary Systems With Human Serum Transferrinmentioning

confidence: 98%

Section: (H 2 O)] and Cis-[vo(ema) 2 (H 2 O)] Is Replaced By An Imidamentioning

confidence: 98%

“…(1) and (2), logβ 1 for (VO)hTf is known [26,28,73], the concentrations of VO(ema) 2 (hTf), VO(koj) 2 [46]). …”

Section: (H 2 O)] and Cis-[vo(ema) 2 (H 2 O)] Is Replaced By An Imidamentioning

confidence: 99%

See 3 more Smart Citations

Transport of the anti-diabetic VO2+ complexes formed by pyrone derivatives in the blood serum

Sanna

Bíró

Buglyó

et al. 2012

Journal of Inorganic Biochemistry

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V^IVO and V^IV Species Formed in Aqueous Solution by the Tridentate Glutaroimide–Dioxime Ligand – An Instrumental and Computational Characterization

et al. 2018

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Complexation of V IV in aqueous solution with glutaroimide-dioxime (H 3 L), a ligand proposed for the possible sequestration of uranium from seawater, was studied by the combined application of spectroscopic (EPR and UV/Vis), spectrometric (ESI-MS), electrochemical (CV), and computational (DFT) techniques. The results indicate that a rare non-oxido V IV species, with formula [V IV L 2 ] 2-, is formed in the pH range 3-5. It transforms into a usual V IV O complex, [V IV OL(OH)] 2-, at pH > 6. The non-oxido species is characterized by a "type 3" EPR spectrum with A z ≈ 126 × 10 -4 cm -1 and a UV/Vis signal with ε > 2000 M -1 cm -1 in the visible region. The detection of V V species by ESI-MS spectrometry was related to two possible [a]

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Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

Sciortino

Lihi

Czine

et al. 2018

Int J of Quantum Chemistry

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Time dependent density functional theory calculations are completed for five Ni(II) complexes formed by polydentate peptides to predict the electronic absorption spectrum. The ligands examined were glycyl-glycyl-glycine (GGG), glycyl-glycyl-glycyl-glycine (GGGG), glycyl-glycyl-histidine (GGH), glycyl-glycyl-cysteine (GGC), and triethylenetetramine (trien). Fifteen functionals and two basis sets were tested. On the basis of the mean absolute percent deviation (MAPD), the ranking among the functionals is:ing the basis sets, the triple-f def2-TZVP performs better than the double-f LANL2DZ. With the functional HSE06 and basis set def2-TZVP the MAPD with respect to the experimental k max is 1.65% with a standard deviation of 1.26%. The absorption electronic spectra were interpreted in terms of vertical excitations between occupied and virtual MOs based on Ni-d atomic orbitals. The electronic structure of the Ni(II) species is also discussed. K E Y W O R D S electronic structure, nickel, peptides, time dependent density functional theory, UV-Vis spectroscopy 1 | I N TR ODU C TI ONThe prediction of the structure, reactivity, and stability of a chemical compound has always been a big challenge not only in chemistry, but also in physics and biology. During the past decades, computational methods allowed the chemists to calculate the structure, molecular properties, and energetics of many chemical species. Among these methods, density functional theory (DFT) [1] has reached an enormous popularity and many reviews have been published. [2][3][4][5][6][7][8][9][10] The main advantage of DFT is that many packages are available, commercially or free of charge, which allow one calculations on large molecules in an user friendly manner; nowadays, molecules with more than one hundred atoms can be treated routinely. At the Int J Quantum Chem. 2018;e25655. https://doi.org/10.1002/qua.25655

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Coordinating Properties of Pyrone and Pyridinone Derivatives, Tropolone and Catechol toward the VO²⁺ Ion: An Experimental and Computational Approach

Cited by 55 publications

References 97 publications

Transport of the anti-diabetic VO2+ complexes formed by pyrone derivatives in the blood serum

Transport of the anti-diabetic VO2+ complexes formed by pyrone derivatives in the blood serum

V^IVO and V^IV Species Formed in Aqueous Solution by the Tridentate Glutaroimide–Dioxime Ligand – An Instrumental and Computational Characterization

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

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Coordinating Properties of Pyrone and Pyridinone Derivatives, Tropolone and Catechol toward the VO2+ Ion: An Experimental and Computational Approach

Cited by 55 publications

References 97 publications

Transport of the anti-diabetic VO2+ complexes formed by pyrone derivatives in the blood serum

Transport of the anti-diabetic VO2+ complexes formed by pyrone derivatives in the blood serum

VIVO and VIV Species Formed in Aqueous Solution by the Tridentate Glutaroimide–Dioxime Ligand – An Instrumental and Computational Characterization

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

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Product

Resources

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Coordinating Properties of Pyrone and Pyridinone Derivatives, Tropolone and Catechol toward the VO²⁺ Ion: An Experimental and Computational Approach

V^IVO and V^IV Species Formed in Aqueous Solution by the Tridentate Glutaroimide–Dioxime Ligand – An Instrumental and Computational Characterization