Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide)

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F05%3A00021602" target="_blank" >RIV/61388980:_____/05:00021602 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide)

Original language description

A density functional study at the BP86/AE1 level is presented for the cobalt bis(dicarbollide) ion [3-Co(1,2-C2B9H11)(2)](-) (1) and selected isomers and rotamers thereof. Rotation of the two dicarbollide moieties with respect to each other is facile, asjudged by the small energetic separation of the three rotamers located (within 11 kJ mol(-1)) and by the low barriers for their interconversion (at most 41 kJ mol(-1)). Larger such effects are found for the as-yet unknown Co-59 chemical shift, for whicha value in the range between -1800 and -2400 ppm is predicted. Even though the accuracy achieved for the theoretical delta(B-11) values is somewhat lower than that for heteroboranes at conventional ab initio levels, the level of density functional employed can afford qualitatively reliable chemical shifts, which can be useful in assignments and structural refinements of heteroboranes containing transition metal.

Czech name

Početní studie struktury a vlastností metallaboranů

Czech description

Početní studie struktury a vlastností metallaboranů.

Type

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

CEP classification

CA - Inorganic chemistry

OECD FORD branch

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Project

<a href="/en/project/LC523" target="_blank" >LC523: Perspective inorganic materials</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2005

Confidentiality

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

Name of the periodical

Chemistry European Journal

ISSN

0947-6539

e-ISSN

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Volume of the periodical

11

Issue of the periodical within the volume

14

Country of publishing house

DE - GERMANY

Number of pages

12

Pages from-to

4109-4120

UT code for WoS article

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EID of the result in the Scopus database

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