Aqua(ethylenediamine-N,N'-diacetato-O,O')oxovanadium(IV)

Kanamori, Kan; Ino, Kazuhito; Okamoto, Ken‐ichi

doi:10.1107/s0108270197000231

Cited by 10 publications

(1 citation statement)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this work, we studied through DFT methods 32 representative V IV O 2+ complexes with different donor set (VO(O 5 ), VO(O 4 ), VO(NO 4 ), VO(N 2 O 3 ), VO(N 2 O 2 ), VO(N 3 O), VO(N 4 O), VO(N 4 Cl), VO(N 4 ), VO(N 3 S), VO(N 2 S 2 ), VO(O 2 S 2 ), VO(S 4 ), VO(Cl 2 S 2 ), VO(Cl 2 S 3 ), VO(O 2 Cl 2 ), and VO(Cl 4 )), electric charge (+2, +1, 0, −2), geometry (square pyramidal, trigonal bipyramidal, cis ‐ and trans ‐octahedral), arrangement of the ligands with respect to the V O bond (equatorial‐equatorial or equatorial‐axial) and type of ligand (mono‐, bi‐, tri‐, or tetradentate) 16–46. They are listed in Table 1.…”

Section: Introductionmentioning

confidence: 99%

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V^IVO²⁺ complexes. chemical and biological applications

Micera

Garribba

2011

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The geometry of 32 VIVO2+ complexes with different donor set, electric charge, geometry, arrangement of the ligands with respect to the VO bond and type of ligand was calculated by density functional theory methods. 32 VO, 45 VO, 16 VOH, 40 VN, 24 VS, and 14 VCl bonds were examined. The performance of several functionals (B3LYP, B3P86, B3PW91, HCTH, TPSS, PBE0, and MPW1PW91), keeping constant the Pople triple‐zeta basis sets 6‐311g, was tested. The order of accuracy of the functional in the prediction of the bond distances, expressed in terms of mean of the deviation Δd (Δd = dcalcd − dexptl) and absolute deviation |Δd| (|Δd| = |dcalcd − dexptl|) from the experimental values and of the corresponding standard deviations (SD(Δd) and SD(|Δd|)), is: B3P86 ∼ PBE0 ∼ MPW1PW91 > B3PW91 ≫ TPSS > B3LYP ≫ HCTH. In the gas phase the prediction of VO, VO, VN bond lengths is rather good, but that of VOH, VS and VCl distances is by far worse. An improvement in the optimization of VS and VCl lengths is reached by adding polarization and diffuse functions on the sulfur and chlorine atoms. Finally, a general improvement in the prediction of all the calculated bond lengths and angles is obtained by simulating the structures in the solvent where they are isolated within the framework of the polarizable continuum model. The last choice allows also to improve the prediction of structural (the deviation of a penta‐coordinate geometry toward the trigonal bipyramid) and spectroscopic parameters (51V and 14N hyperfine coupling constants and 14N nuclear quadrupolar coupling constant). In most of the cases, the structures optimized in solution closely approach the experimental ones and this can be of great help in the simulations of naturally occurring vanadium compounds and metal site of V‐proteins, like amavadin and the reduced form of vanadium bromoperoxidase (VBrPO). © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

show abstract

Section: Introductionmentioning

confidence: 99%

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V^IVO²⁺ complexes. chemical and biological applications

Micera

Garribba

2011

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

A New Supporting Ligand for μ‐Oxo Metal Derivatives: N,N‐dialkylcarbamato, O₂CNR₂

Dell’Amico¹,

Calderazzo²,

Marchetti³

et al. 1999

Metal Clusters in Chemistry

View full text Add to dashboard Cite

Crystal and molecular structure of cyano(ethylenediamine) [Ethylenediamine-N,N′-Diacetato(1-)]Cobalt(III) Trichloromercurate(II) [Co(HEdda)En(CN)]HgCl3

Burshtein

Poznyak

1999

J Struct Chem

View full text Add to dashboard Cite

Aqua(ethylenediamine-N,N'-diacetato-O,O')oxovanadium(IV)

Cited by 10 publications

References 1 publication

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V^IVO²⁺ complexes. chemical and biological applications

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V^IVO²⁺ complexes. chemical and biological applications

A New Supporting Ligand for μ‐Oxo Metal Derivatives: N,N‐dialkylcarbamato, O₂CNR₂

Crystal and molecular structure of cyano(ethylenediamine) [Ethylenediamine-N,N′-Diacetato(1-)]Cobalt(III) Trichloromercurate(II) [Co(HEdda)En(CN)]HgCl3

Contact Info

Product

Resources

About

Aqua(ethylenediamine-N,N'-diacetato-O,O')oxovanadium(IV)

Cited by 10 publications

References 1 publication

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of VIVO2+ complexes. chemical and biological applications

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of VIVO2+ complexes. chemical and biological applications

A New Supporting Ligand for μ‐Oxo Metal Derivatives: N,N‐dialkylcarbamato, O2CNR2

Crystal and molecular structure of cyano(ethylenediamine) [Ethylenediamine-N,N′-Diacetato(1-)]Cobalt(III) Trichloromercurate(II) [Co(HEdda)En(CN)]HgCl3

Contact Info

Product

Resources

About

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V^IVO²⁺ complexes. chemical and biological applications

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V^IVO²⁺ complexes. chemical and biological applications

A New Supporting Ligand for μ‐Oxo Metal Derivatives: N,N‐dialkylcarbamato, O₂CNR₂