A review. This review provides an overview of d. functional theory (DFT) calcns. in a consequence with spectroelectrochem. measurements on mononuclear and sym. or unsym. bridged di- and tetranuclear ruthenium complexes of vinyl and TCNX ligands. The DFT approach is used for the calcns. of mol. structures, vibrational frequencies, electronic and ESR spectral data. DFT calcns. enable us to identity the primary redox site and the electron and spin-d. distribution between the individual components for the individual redox congeners. The DFT technique reproduces the spectral properties of the presented complexes and their radical ions. The generally close correspondence between exptl. and quantum chem. results demonstrate that modern DFT is a powerful tool to address issues like ligand noninnocence and electron and spin delocalization in systems contg. both redox-active metal ions and redox-active ligands. on SciFinder(R)
%0 Journal Article
%1 Zalis.2010
%A Zalis, Stanislav
%A Winter, Rainer F.
%A Kaim, Wolfgang.
%D 2010
%J Coordination Chemistry Reviews
%K TCNX complex innocent ligand quantum review ruthenium vinyl
%N 13-14
%P 1383--1396
%R 10.1016/j.ccr.2010.02.020
%T Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands
%V 254
%X A review. This review provides an overview of d. functional theory (DFT) calcns. in a consequence with spectroelectrochem. measurements on mononuclear and sym. or unsym. bridged di- and tetranuclear ruthenium complexes of vinyl and TCNX ligands. The DFT approach is used for the calcns. of mol. structures, vibrational frequencies, electronic and ESR spectral data. DFT calcns. enable us to identity the primary redox site and the electron and spin-d. distribution between the individual components for the individual redox congeners. The DFT technique reproduces the spectral properties of the presented complexes and their radical ions. The generally close correspondence between exptl. and quantum chem. results demonstrate that modern DFT is a powerful tool to address issues like ligand noninnocence and electron and spin delocalization in systems contg. both redox-active metal ions and redox-active ligands. on SciFinder(R)
@article{Zalis.2010,
abstract = {A review. This review provides an overview of d. functional theory (DFT) calcns. in a consequence with spectroelectrochem. measurements on mononuclear and sym. or unsym. bridged di- and tetranuclear ruthenium complexes of vinyl and TCNX ligands. The DFT approach is used for the calcns. of mol. structures, vibrational frequencies, electronic and ESR spectral data. DFT calcns. enable us to identity the primary redox site and the electron and spin-d. distribution between the individual components for the individual redox congeners. The DFT technique reproduces the spectral properties of the presented complexes and their radical ions. The generally close correspondence between exptl. and quantum chem. results demonstrate that modern DFT is a powerful tool to address issues like ligand noninnocence and electron and spin delocalization in systems contg. both redox-active metal ions and redox-active ligands. [on SciFinder(R)]},
added-at = {2019-07-15T13:41:23.000+0200},
author = {Zalis, Stanislav and Winter, Rainer F. and Kaim, Wolfgang.},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/247ff55c01a20def1c34ac2b99b2bcfee/b_schwederski},
doi = {10.1016/j.ccr.2010.02.020},
interhash = {0b463d2557ff93ae73f5863bad329090},
intrahash = {47ff55c01a20def1c34ac2b99b2bcfee},
issn = {0010-8545},
journal = {Coordination Chemistry Reviews},
keywords = {TCNX complex innocent ligand quantum review ruthenium vinyl},
number = {13-14},
pages = {1383--1396},
timestamp = {2019-07-15T11:42:10.000+0200},
title = {Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands},
volume = 254,
year = 2010
}
