Measured and Calculated Oxidation Potentials of 1-X-12-Y-CB11Me10- Anions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00378973" target="_blank" >RIV/61388963:_____/12:00378973 - isvavai.cz</a>

Alternative codes found

RIV/61388955:_____/12:00378973

Result on the web

<a href="http://dx.doi.org/10.1021/ic2026939" target="_blank" >http://dx.doi.org/10.1021/ic2026939</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ic2026939" target="_blank" >10.1021/ic2026939</a>

Result language

angličtina

Original language name

Measured and Calculated Oxidation Potentials of 1-X-12-Y-CB11Me10- Anions

Original language description

Cyclic voltammetry of 31 icosahedral carborane anions 1-X-12-Y-CB11Me10- at a Pt electrode in liquid SO2 revealed a completely reversible one-electron oxidation even at low scan rates, except for the anions with Y = I, which are oxidized irreversibly upto a scan rate of 5.0 V/s, and the anion with X = COOH and Y = H, whose oxidation is irreversible at scan rates below 1.0 V/s. Relative reversible oxidation potentials agree well with RI-B3LYP/TZVPP,COSMO and significantly less well with RI-BP86/TZVPP,COSMO or RI-HF/TZVPP,COSMO calculated adiabatic electron detachment energies. Correlations with HOMO energies of the anions are nearly as good, even though the oxidized forms are subject to considerable Jahn-Teller distortion. Except for the anion with X =F and Y = Me, the oxidation potentials vary linearly with substituent sigma(P) Hammett constants. The slopes (reaction constants) are similar to 0.31 and similar to 0.55 V for positions 1 and 12, respectively.

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

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

Name of the periodical

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

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Volume of the periodical

51

Issue of the periodical within the volume

9

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

5128-5137

UT code for WoS article

000303952900034

EID of the result in the Scopus database

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