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

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

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DOI - Digital Object Identifier

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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.

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

2006

Confidentiality

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

Name of the periodical

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

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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

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EID of the result in the Scopus database

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