4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure
1999 ◽
Vol 64
(6)
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pp. 993-1000
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Keyword(s):
The structure of the nine-vertex arachno-thiadicarbaborane C2SB6H10 has been established employing the ab initio/IGLO/NMR method. Theoretical IGLO 11B chemical shifts support C and S atom placements at the 4, 6 and 8 positions, respectively, and unambiguously rule out the 4,6,5-C2SB6H10 structural alternative, suggested earlier on the basis of IR and Raman spectroscopy. Important structural features of the 4,6,8-C2SB6H10 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.
2005 ◽
Vol 39
(2)
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pp. 249-256
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Keyword(s):
2000 ◽
Vol 65
(5-6)
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pp. 399-406
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2001 ◽
Vol 596
(1-3)
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pp. 151-156
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