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Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F06%3A00050816" target="_blank" >RIV/61388980:_____/06:00050816 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14

  • Original language description

    The molecular structures of the three heterodecaboranes arachno-6,9-C2B8H14, arachno-6,9-N2B8H12, and arachno-6,9-Se2B8H10 have been determined by ab initio MO theory. In addition, the structure of arachno-6,9-C2B8H14 was experimentally determined usinggas-phase electron diffraction (GED). The accuracy of all four of these structures has been confirmed by the good agreement of the B-11 chemical shifts calculated at the GIAO-MP2 level with the experimental values. A comparison of the GIAO-HF and GIAO-MP2 methods shows that for these heteroborane clusters, electron correlation effects on the computed delta(B-11) values are quite substantial and that it is necessary to go beyond the HF level in the NMR computation.

  • Czech name

    Molekulové struktury arachno-dekaboranových derivátů 6,9-X2B8H10 (X = CH2, NH,Se) včetně studie 6,9-C2B8H14 pomocí elektronové difrakce v plynné fázi

  • Czech description

    Molekulové struktury arachno-dekaboranových derivátů 6,9-X2B8H10 (X = CH2, NH,Se) včetně studie 6,9-C2B8H14 pomocí elektronové difrakce v plynné fázi.

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

    Inorganic Chemistry

  • ISSN

    0020-1669

  • e-ISSN

  • Volume of the periodical

    45

  • Issue of the periodical within the volume

    15

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    6

  • Pages from-to

    6014-6019

  • UT code for WoS article

  • EID of the result in the Scopus database