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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22310/14:43897409

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CG - Elektrochemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Organometallics

ISSN

0276-7333

e-ISSN

—

Svazek periodika

33

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

4964-4972

Kód UT WoS článku

000342180800043

EID výsledku v databázi Scopus

—