Theoretical Predictions of Redox Potentials of Fischer-Type Chromium Anninocarbene Complexes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00433946" target="_blank" >RIV/61388955:_____/14:00433946 - isvavai.cz</a>

Alternative codes found

RIV/60461373:22310/14:43897409

Result on the web

<a href="http://dx.doi.org/10.1021/om500259u" target="_blank" >http://dx.doi.org/10.1021/om500259u</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/om500259u" target="_blank" >10.1021/om500259u</a>

Result language

angličtina

Original language name

Theoretical Predictions of Redox Potentials of Fischer-Type Chromium Anninocarbene Complexes

Original language description

Redox potentials of series of chromium aminocarbene complexes with general formulas [(CO)(5)Cr=C(R)N(CH3)(2)] and [(CO)(4)Cr=C(R)N(CH2CHCH2)(2)] were calculated using DFT methods for both metal-localized oxidation and ligand-localized reduction processes. The electrostatic contribution of solvation was approximated by the polarizable continuum model (PCM); specific interactions of the complexes with counterions of supporting electrolyte were considered by explicitly including these ions in the model. The theoretical redox potentials were correlated with experimental values, and the qualities of the results of the approaches used were compared. It was shown that both sets of calculated redox potentials reproduce the experimental data well. The mean average error of the calculated redox potentials was 0.088 V with the counterions and 0.111 V without the counterions. The best results were obtained for oxidation processes, where the mean average error decreased from 0.110 to 0.059 V due to

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CG - Electrochemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

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

Name of the periodical

Organometallics

ISSN

0276-7333

e-ISSN

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Volume of the periodical

33

Issue of the periodical within the volume

18

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

4964-4972

UT code for WoS article

000342180800043

EID of the result in the Scopus database

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