Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F06%3A00040333" target="_blank" >RIV/61388980:_____/06:00040333 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes
Original language description
A density functional study at the BP86 level is presented for metal bis(dicarbollides), [3-M-(1,2-C2B9H11)2]n (M/n = Fe,Ru/2-, Co,Rh/1-, Ni,Pd/0), as well as selected mixed- and half-sandwich complexes [3-M(L)-(1,2-C2B9H11)] {M(L) = Fe(C6H3Me3), Ru(C6H6), Ru(CO)3, Rh(C5Me5)}. Available experimental 11B NMR chemical shifts of these complexes with closo structure of the metallacarborane moiety are reproduced reasonably well at the GIAO-B3LYP/II' level, with mean absolute deviations of ca. 3 ppm (over a chemical-shift range of ca. 50 ppm). The potential usefulness of this computational protocol for assignments and structural refinements of transition-metal-containing heteroboranes is illustrated in an application to 14-vertex closo clusters [1,14-{(arene)Ru}2(x,y-C2B10H12), where the C-substitution pattern in the carborane moiety is identified.
Czech name
Výpočetní studie struktur a vlastností metalaboranů. Komplexy přechodných kovů a dikarbolidů
Czech description
Výpočetní studie struktur a vlastností metalaboranů. Komplexy přechodných kovů a dikarbolidů.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC523" target="_blank" >LC523: Perspective inorganic materials</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Organometallics
ISSN
0276-7333
e-ISSN
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Volume of the periodical
25
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
2173-2181
UT code for WoS article
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EID of the result in the Scopus database
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