Početní studie struktury a vlastností metallaboranů

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

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

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC523" target="_blank" >LC523: Perspektivní anorganické materiály</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

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

Název periodika

Chemistry European Journal

ISSN

0947-6539

e-ISSN

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Svazek periodika

11

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

12

Strana od-do

4109-4120

Kód UT WoS článku

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EID výsledku v databázi Scopus

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