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The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes : A DFT Study. / Yamaletdinov, Ruslan D.; Zilberberg, Igor L.

In: European Journal of Inorganic Chemistry, Vol. 2017, No. 23, 23.06.2017, p. 2951-2954.

Research output: Contribution to journal › Article › peer-review

Harvard

Yamaletdinov, RD & Zilberberg, IL 2017, 'The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes: A DFT Study', European Journal of Inorganic Chemistry, vol. 2017, no. 23, pp. 2951-2954. https://doi.org/10.1002/ejic.201700138

APA

Yamaletdinov, R. D., & Zilberberg, I. L. (2017). The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes: A DFT Study. European Journal of Inorganic Chemistry, 2017(23), 2951-2954. https://doi.org/10.1002/ejic.201700138

Vancouver

Yamaletdinov RD, Zilberberg IL. The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes: A DFT Study. European Journal of Inorganic Chemistry. 2017 Jun 23;2017(23):2951-2954. doi: 10.1002/ejic.201700138

Author

Yamaletdinov, Ruslan D. ; Zilberberg, Igor L. / The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes : A DFT Study. In: European Journal of Inorganic Chemistry. 2017 ; Vol. 2017, No. 23. pp. 2951-2954.

BibTeX

@article{3dbed29cc14344ac89df915182ad4ae8,
title = "The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes: A DFT Study",
abstract = "The rearrangement of the NO ligand in ruthenium–nitrosyl–tetraammine complexes trans-[Ru(NO)(NH3)4X]2+ (X = F–, Cl–, OH–, SH–) has been studied for metastable oxygen-coordinated NO complexes by means of DFT. On the basis of obtained data, this rearrangement is concluded to be caused by ligand-to-metal charge transfer of the p(X)→π*(Ru–ON) type. The excitation energy for electron transfer from p-orbital of ligand to LUMO correlates perfectly with the activation energy of isomerization. Found correlations are explained in terms of electronegativity of the trans ligand X.",
keywords = "Charge transfer, Density functional calculations, Metastable compounds, Ruthenium, Thermal decay, MOLECULAR CALCULATIONS, RU, EFFECTIVE CORE POTENTIALS, CRYSTAL-STRUCTURE, INDUCED METASTABLE STATES, DENSITY, ISOMERS, BASIS-SET, SPECTRA, BOND",
author = "Yamaletdinov, {Ruslan D.} and Zilberberg, {Igor L.}",
year = "2017",
month = jun,
day = "23",
doi = "10.1002/ejic.201700138",
language = "English",
volume = "2017",
pages = "2951--2954",
journal = "European Journal of Inorganic Chemistry",
issn = "1434-1948",
publisher = "Wiley-VCH Verlag",
number = "23",

}

RIS

TY - JOUR

T1 - The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes

T2 - A DFT Study

AU - Yamaletdinov, Ruslan D.

AU - Zilberberg, Igor L.

PY - 2017/6/23

Y1 - 2017/6/23

N2 - The rearrangement of the NO ligand in ruthenium–nitrosyl–tetraammine complexes trans-[Ru(NO)(NH3)4X]2+ (X = F–, Cl–, OH–, SH–) has been studied for metastable oxygen-coordinated NO complexes by means of DFT. On the basis of obtained data, this rearrangement is concluded to be caused by ligand-to-metal charge transfer of the p(X)→π*(Ru–ON) type. The excitation energy for electron transfer from p-orbital of ligand to LUMO correlates perfectly with the activation energy of isomerization. Found correlations are explained in terms of electronegativity of the trans ligand X.

AB - The rearrangement of the NO ligand in ruthenium–nitrosyl–tetraammine complexes trans-[Ru(NO)(NH3)4X]2+ (X = F–, Cl–, OH–, SH–) has been studied for metastable oxygen-coordinated NO complexes by means of DFT. On the basis of obtained data, this rearrangement is concluded to be caused by ligand-to-metal charge transfer of the p(X)→π*(Ru–ON) type. The excitation energy for electron transfer from p-orbital of ligand to LUMO correlates perfectly with the activation energy of isomerization. Found correlations are explained in terms of electronegativity of the trans ligand X.

KW - Charge transfer

KW - Density functional calculations

KW - Metastable compounds

KW - Ruthenium

KW - Thermal decay

KW - MOLECULAR CALCULATIONS

KW - RU

KW - EFFECTIVE CORE POTENTIALS

KW - CRYSTAL-STRUCTURE

KW - INDUCED METASTABLE STATES

KW - DENSITY

KW - ISOMERS

KW - BASIS-SET

KW - SPECTRA

KW - BOND

UR - http://www.scopus.com/inward/record.url?scp=85021130194&partnerID=8YFLogxK

U2 - 10.1002/ejic.201700138

DO - 10.1002/ejic.201700138

M3 - Article

AN - SCOPUS:85021130194

VL - 2017

SP - 2951

EP - 2954

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

SN - 1434-1948

IS - 23

ER -

ID: 10183862