4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure

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Title:4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure
Creators:
Hnyk, Drahomír
Hofmann, Matthias
Schleyer, Paul von Ragué
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 64, 6, pp. 993-1000
Uncontrolled Keywords:Structure elucidation, <i>Ab initio</i> calculations, Boranes, Thiaboranes, Heteroboranes, NMR spectroscopy

Abstract

The structure of the nine-vertex <i>arachno</i>-thiadicarbaborane C<sub>2</sub>SB<sub>6</sub>H<sub>10</sub> has been established employing the <i>ab initio</i>/IGLO/NMR method. Theoretical IGLO <sup>11</sup>B chemical shifts support C and S atom placements at the 4, 6 and 8 positions, respectively, and unambiguously rule out the 4,6,5-C<sub>2</sub>SB<sub>6</sub>H<sub>10</sub> structural alternative, suggested earlier on the basis of IR and Raman spectroscopy. Important structural features of the 4,6,8-C<sub>2</sub>SB<sub>6</sub>H<sub>10</sub> geometry include a small B(7)-S(8)-B(9) angle (MP2(fc)/6-31G*: 97.9°) and long S-B bonds (MP2(fc)/6-31G*: 1.905 and 1.924 Å) compared to B-B bonds spanning the 1.71-1.85 Å range. <p>

Title:4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure
Creators:
Hnyk, Drahomír
Hofmann, Matthias
Schleyer, Paul von Ragué
Uncontrolled Keywords:Structure elucidation, <i>Ab initio</i> calculations, Boranes, Thiaboranes, Heteroboranes, NMR spectroscopy
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:64
Number:6
Page Range:pp. 993-1000
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19990993UNSPECIFIED
ID Code:1533
Item Type:Article
Deposited On:06 Feb 2009 17:10
Last Modified:06 Feb 2009 16:10

Citation

Hnyk, Drahomír; Hofmann, Matthias; Schleyer, Paul von Ragué (1999) 4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure. Collection of Czechoslovak Chemical Communications, 64 (6). pp. 993-1000. ISSN 0010-0765

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