Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F02%3A50023004" target="_blank" >RIV/61388980:_____/02:50023004 - 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

Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane.

Original language description

A solution of nido-5,6-C2B8H12 reacted in the presence of Et3N with sulfur to yield the first mixed triheteroborane based on the [arachno-B10H14](2-) framework (C-2v symmetry), i.e. arachno-5,6,9-C2SB7H11. This compound is isoelectrolobal with known arachno-5,6,9-C3B7H13. The structures of these two ten-vertex arachno triheteroboranes have been established by the ab initio/IGLO (and GIAO-SCF)/NMR method. The presence of three heteroatoms and the absence of the hydrogen atom bridging the 5 and 10 atoms are responsible for a symmetry reduction from C-2v to C-1 in both compounds. The carbon atoms are compressed toward the center and the sulfur atom is pushed away from the center of the respective cluster relative to the positions they would have in [arachno-B10H14](2-). These distortions from the parent compound are well described by the MP2/6-31* geometrical parameters. A good fit between the computed and measured B-11 chemical shifts revealed that the MP2/6-31G* internal coordinates are

Czech name

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Czech description

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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/LN00A028" target="_blank" >LN00A028: New inorganic compounds and advanced materials</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

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

Name of the periodical

Collection of Czechoslovak Chemical Communications

ISSN

0010-0765

e-ISSN

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Volume of the periodical

67

Issue of the periodical within the volume

6

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

9

Pages from-to

813-821

UT code for WoS article

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EID of the result in the Scopus database

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