Electronic structure and X-ray spectra of nickel(II) dithiolate chelate complexes

Mazalov, L. N.; Kryuchkova, N. A.; Parygina, G. K.; Тарасенко, О. А.; Трубина, С. В.

doi:10.1007/s10947-008-0198-x

Cited by 9 publications

(4 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Similar estimates of the correction Δ K were previously obtained [10] in the study of the K β spectra of sulfur of thiacalixarenes and also in the study of the K β spectra of sulfur in a series of dithiocarbamate and dithiophosphinate molecules [23]. The corresponding corrections are mainly related to the relaxation of valence orbitals to the electron vacancy appearing in the system in the valence electron transition from the HOMO to the inner 1s level of the sulfur atom.…”

Section: Resultssupporting

confidence: 79%

X-ray spectral and quantum chemical study of the electronic structure of thiacalix[4]-arenes and their acyclic analogs

et al. 2013

Self Cite

View full text Add to dashboard Cite

An X-ray photoelectron and X-ray emission study of the charge state of thiacalix[4]arenes is performed with a comparison with the data of quantum chemical calculations. Relaxation corrections between the Kohn-Sham orbital energies calculated by the DFT method and experimental parameters of the X-ray emission and photoelectron spectra of the studied compounds are estimated. It is shown that the formation of a cyclic aromatic system in thiacalixarenes results in a decrease in the energy of orbitals involving р-π interactions of the bridging sulfur atoms and aromatic moieties, which determines the features of the X-ray emission spectra of the studied compounds.

show abstract

Section: Resultssupporting

confidence: 79%

X-ray spectral and quantum chemical study of the electronic structure of thiacalix[4]-arenes and their acyclic analogs

et al. 2013

Self Cite

View full text Add to dashboard Cite

show abstract

“…An earlier study of the electronic structure of complexes with square planar geometry around a nickel central atom, including the Ni(CH 3 CH 2 OC(S)S) 2 complex [69], has reported experimental results that are comparable with the obtained in the present work. However, the authors considered a square planar symmetry for the complex, arriving to a different assignment.…”

Section: X-ray Absorption Near Edge Structure (Xanes) Spectroscopysupporting

confidence: 90%

Electronic structure determination using an assembly of conventional and synchrotron techniques: The case of a xanthate complex

Juncal

Ávila

Asensio

et al. 2017

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

View full text Add to dashboard Cite

The electronic properties of the coordination complex nickel (II) bis-n-propylxanthate, Ni(CH(CH)OC(S)S), were studied by a combination of complementary experimental (both laboratory and synchrotron based techniques) and theoretical methods. Energy differences between HOMOs and LUMOs were determined from UV-visible spectroscopy. The assignment of the transitions were performed with the aid of TD-DFT calculations and based in symmetry considerations. The analysis of the Raman excitation profiles of selected vibrational modes of the complex, taken in resonance with a particular electronic transition, was found to reinforce the electronic assignment. Experimental binding energies of inner and core electrons were determined by PES measurements. Ni K-edge, S K-edge, Ni L-edge, O K-edge and C K-edge XANES spectra were interpreted in terms of the promotion of core electrons to unoccupied electronic levels. An experimental quantitative molecular orbital diagram was constructed using the information extracted from the different techniques.

show abstract

“…The choice of the functional is explained by the optimal combination of the quality of the description of the properties of transition metal chelate complexes and the computational speed [3-7, 12, 13]. It is substantiated by [1,9], therefore in the DFT method the B3LYP hybrid exchange-correlation functional is used.…”

Section: Calculation Proceduresmentioning

confidence: 99%

“…Intracomplex (or chelate) compounds of transition d metals with β-diketonate ligands are of special interest due to their physicochemical properties and wide applicability [1]: their adsorption on metallic surfaces, clusters, and biological molecules [2]; their possible use as mediators and catalysts in olefine polymerization [3,4]; the complex nature of the metalligand bonding [5,6]; industrial application [7], and so on. Since the majority of physicochemical properties of compounds is governed by the nature of their electronic structure, for a thorough and detailed investigation of these properties it is essential to study the electronic structure of compounds, in particular, the structure of valence orbitals.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of nitrogen-containing intracomplex nickel(II) compounds based on ultraviolet photoelectron spectra and density functional theory

2015

View full text Add to dashboard Cite

The electronic structure of nickel(II) bis-acetylacetoiminate and ethylene-bis-acetylacetoiminate is studied at the density functional theory level. Based on the quantum chemical calculations in the Koopmans' theorem approximation, the bands of gas phase spectra of the studied complexes are assigned. The effect of amine substitution in nickel acetylacetonate on the character of the ligand bonding with the complexing agent is established.

show abstract

Electronic structure and X-ray spectra of nickel(II) dithiolate chelate complexes

Cited by 9 publications

References 19 publications

X-ray spectral and quantum chemical study of the electronic structure of thiacalix[4]-arenes and their acyclic analogs

X-ray spectral and quantum chemical study of the electronic structure of thiacalix[4]-arenes and their acyclic analogs

Electronic structure determination using an assembly of conventional and synchrotron techniques: The case of a xanthate complex

Electronic structure of nitrogen-containing intracomplex nickel(II) compounds based on ultraviolet photoelectron spectra and density functional theory

Contact Info

Product

Resources

About