Ru-II(alpha-diimine) or Ru-III(alpha-diimine(center dot-))? Structural, Spectroscopic, and Theoretical Evidence for the Stabilization of a Prominent Metal-to-Ligand Charge-Transfer Excited-State Configuration in the Ground State

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00428321" target="_blank" >RIV/61388955:_____/14:00428321 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/ejic.201301206" target="_blank" >http://dx.doi.org/10.1002/ejic.201301206</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/ejic.201301206" target="_blank" >10.1002/ejic.201301206</a>

Result language
angličtina
Original language name
Ru-II(alpha-diimine) or Ru-III(alpha-diimine(center dot-))? Structural, Spectroscopic, and Theoretical Evidence for the Stabilization of a Prominent Metal-to-Ligand Charge-Transfer Excited-State Configuration in the Ground State
Original language description
The new compounds [Ru(R-DAB)(acac)(2)] (R-DAB = 1,4-diorganyl-1,4-diazabuta-1,3-diene; R = tert-butyl, 4-methoxyphenyl, 2,6-dimethylphenyl; acac(-) = 2,4-pentanedionate) exhibit intrachelate ring bond lengths 1.297<d(CN)<1.344 angstrom and 1.382<d(CC)<1.425 angstrom, which suggest a Ru-III(R-DAB(-)) oxidation state formulation. This notion is confirmed by the negligible solvatochromism of the intense (E approximate to 10(4) M(-1)cm(-1)) charge-transfer absorption band in the visible region and by DFT calculations. Oxidation of the compounds occurs mainly at the R-DAB(-) radical ligand to produce UV/Vis/NIR and electron paramagnetic resonance (EPR) spectroelectrochemically detectable Ru-III species, whereas the reduction proceeds less reversibly and yields predominantly (R-DAB)-ligand-based spin for the 4-methoxyphenyl derivative, measured at low temperature. The results are discussed with respect to metal-to-ligand charge-transfer (MLCT) excited states of conventional (-diimine)rutheni
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LD11086" target="_blank" >LD11086: Quantum chemical interpretation and prediction of spectral characteristics of heavy transition metal complexes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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