Oxo(porphyrinato)vanadium(IV) as a standard for geoporphyrins

Yamashita, Ken‐ichi; Tazawa, Shin; Sugiura, Ken‐ichi

doi:10.1016/j.ica.2015.10.019

Cited by 10 publications

(11 citation statements)

References 37 publications

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“…The value of (N1VN3) or (N2VN4) and therefore the height of the pyramid depends on the V-N bond length ( Figure 2). It can be seen that the DFT method produce structural parameters which well agreed with the experimental structure analyses reported for similar compounds 14 .…”

Section: Geometry Optimizationsupporting

confidence: 81%

Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

Hadki¹,

Salah²,

Zrineh³

et al. 2019

Mediterr.J.Chem.,

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The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The geometry’s optimization of this molecule was done by Density Functional Theory (DFT) using the hybrid Beck three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP) and 6-31G(d) standard basis set. All calculations have been made in the gas phase and in different solvents: benzene, benzonitrile, tetrachloromethane and chloroform. The calculated infrared spectrum was compared with experimental spectroscopic data, and the vibrational assignment was provided. An electron density analysis in terms of natural bond orbitals was conducted to determine the nature of the bonds between the vanadium and nitrogen atoms. The spatial representation of the associated molecular orbitals helped to explain the formation of the V-N bonds and to interpret the chemical reactivity of the compound studied. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule.

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Section: Geometry Optimizationsupporting

confidence: 81%

Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

Hadki¹,

Salah²,

Zrineh³

et al. 2019

Mediterr.J.Chem.,

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“…It can be seen that the DFT method produce structural parameters which well agreed with the experimental structure analyses reported for similar compounds 14 .…”

Section: Figure 2 Side-view Sketch Of (Oep)vo Showing the Orientation Of The Vanadium And Oxygen Atoms In The Gas Phasesupporting

confidence: 81%

Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

HADKI¹,

Salah²,

Zrineh³

et al. 2019

Mediterr.J.Chem.,

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<p>The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The geometry’s optimization of this molecule was done by Density Functional Theory (DFT) using the hybrid Beck three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP) and 6-31G(d) standard basis set. All calculations have been made in the gas phase and in different solvents: benzene, benzonitrile, tetrachloromethane and chloroform. The calculated infrared spectrum was compared with experimental spectroscopic data, and the vibrational assignment was provided. An electron density analysis in terms of natural bond orbitals was conducted to determine the nature of the bonds between the vanadium and nitrogen atoms. The spatial representation of the associated molecular orbitals helped to explain the formation of the V-N bonds and to interpret the chemical reactivity of the compound studied. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule.<strong></strong></p>

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“…18 A report of the five-coordinate zinc(II) complex [Zn(porphine)(Py)] does not display dimeric interactions, but an entirely different packing motif. 19 An interesting inclusion complex reported by Fujita and coworkers has a dimeric pair of free base porphines.…”

Section: Resultsmentioning

confidence: 99%

“…Dimeric interactions have been observed in the solid state structure of the free base 17 and in the recently described vanadyl derivative. 18 A report of the five-coordinate zinc(II) complex [Zn(porphine) (Py)] does not display dimeric interactions, but an entirely different packing motif. 19 An interesting inclusion complex reported by Fujita and coworkers has a dimeric pair of free base porphines.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Metalloporphines: Dimers and Trimers

2016

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Procedures for the purification and subsequent crystallization of the slightly soluble four-coordinate metallporphines, the simplest possible porphyrin derivatives, are described. Crystals of the porphine derivatives of cobalt(II), copper(II), platinum(II) and two polymorphs of zinc(II) were obtained. Analysis of the crystal and molecular structures show that all except the platinum(II) derivative form an unusual trimeric species in the solid state. The isomorphous cobalt(II), copper(II), and one zinc(II) polymorph pack in the unit cell to form dimers as well as the trimers. Interplanar spacings between porphine rings are similar in both the dimers and trimers and range between 3.24 and 3.37 Å. Porphine rings are strongly overlapped with lateral shifts between ring centers in both the dimers and trimers with values between 1.52 to 1.70 Å or in Category S as originally defined by Scheidt and Lee. Periodic trends in the M–Np bond distances parallel those observed previously for tetraphenyl- and octaethylporphyrin derivatives.

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Oxo(porphyrinato)vanadium(IV) as a standard for geoporphyrins

Cited by 10 publications

References 37 publications

Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

Metalloporphines: Dimers and Trimers

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