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Very Short CC Single Bonds and Their Origin. The Central Bond Length in Bitetrahedryl
Author(s) -
von Ragué Schlever Paul,
Bremer Matthias
Publication year - 1989
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.198912261
Subject(s) - bond length , sextuple bond , bent bond , single bond , bent molecular geometry , triple bond , bond , molecular geometry , chemistry , crystallography , bond order , ab initio , covalent bond , double bond , molecule , group (periodic table) , crystal structure , organic chemistry , finance , economics
A reduced CC bond length and a lower rotational barrier: these are apparently the consequences of increasing the HCC bond angle in ethane according to ab initio calculation. An explanation is thereby provided for the abnormally short central CC bond in compounds like bicubyl, in which this bond bears “bent‐back” substituents. Since increasing the bond angle causes rehybridization and increased s character in the CC bond, it is appropriate to compare the hybridization of the bond in bitetrahedryl (calculated length 1.438 Å) with that of the CC single bond in butadiyne (1.384 Å).