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Gas‐Phase Reaction of Tetraborane(10) with Allene: The Fluxional arachno ‐1‐Carbapentaborane(10) Isomeric System and Derivatives 1,2‐ and 1,3‐Me 2 ‐1‐CB 4 H 8 ; Analogies in 1‐CB 4 H 10 , MeB 5 H 10 , and B 5 H 10 −
Author(s) -
Fox Mark A.,
Greatrex Robert,
Hofmann Matthias,
von R. Schleyer Paul,
Williams Robert E.
Publication year - 1997
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199714981
Subject(s) - allene , chemistry , gas phase , degenerate energy levels , ab initio , computational chemistry , phase (matter) , gaussian orbital , physics , organic chemistry , catalysis , quantum mechanics
An interconverting mixture of isomers , arachno ‐1,3‐ ( 1a ) and arachno ‐1,2‐Me 2 ‐1‐CB 4 H 8 ( 1b ), has been isolated from the quenched gas‐phase reaction of B 4 H 10 with allene and characterized by the ab initio/IGLO/NMR method. The mechanisms of interchange between 1a and 1b , as well as the degenerate isomerizations in the parent compound 1‐CB 4 H 10 and the isoelectronic B 5 H 10 − , were clarified computationally.