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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

  • DOI - Digital Object Identifier

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

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

  • 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

  • EID of the result in the Scopus database