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The Structures of a Tetracarba‐ nido ‐octaborane(8) and a Novel Spiro Derivative of a 2,3,5‐Tricarba‐ nido ‐hexaborane(7)
Author(s) -
Wrackmeyer Bernd,
Schanz HansJörg,
Hofmann Matthias,
von R. Schleyer Paul,
Boese Roland
Publication year - 1999
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(199903)1999:3<533::aid-ejic533>3.0.co;2-l
Subject(s) - carborane , chemistry , hydroboration , boranes , derivative (finance) , computational chemistry , crystallography , ab initio , ab initio quantum chemistry methods , nuclear magnetic resonance spectroscopy , stereochemistry , boron , molecule , organic chemistry , financial economics , economics , catalysis
Hydroboration of bis(diethylboryl)ethyne ( 1 ) with tetraethyldiborane(6) leads to a B ‐ethyl‐substituted tetracarba‐ nido ‐octaborane 2 , a spiro‐carborane 3 , which belongs to the 2,3,5‐tricarba‐ nido ‐carborane family, and a hexacarba‐ arachno ‐dodecaborane(12) 4 , along with polymeric material. The X‐ray structure analysis of carborane 2 , determined here, is fully consistent with the structure deduced earlier from NMR data. The structure of 3 in solution was established by theoretical analysis of its NMR data. Ab initio calculations of the structures of 2b and 3b ( b denotes the B ‐metyhl‐substituted derivatives) and the comparison of calculated with experimental NMR data support the suggested structures of 2 and 3 in solution. The calculated structure of the carborane cage of 2a also agrees with the experimental geometry of 2 .