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Die Strukturen der mittleren Ringverbidungen. XIII. Zwei neue Konformationen des Cyclodecanringes
Author(s) -
Dunitz J. D.,
Eser H.,
Bixon M.,
Lifson S.
Publication year - 1967
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19670500616
Subject(s) - chemistry , ring (chemistry) , crystal structure , crystallography , energy minimization , stereochemistry , computational chemistry , organic chemistry
The results of the X‐ray analysis of 1,1,5,5‐tetramethylcyclodecane‐8‐carboxylic acid do not correspond to a reasonable molecular structure. When used as a startingpoint for a strain‐energy minimization calculation based on semi‐empirical potential functions, they lead to two new conformations for the cyclodecane ring. It is shown that the X‐ray results can be explained by assuming that the crystal consists of a random mixture of these two conformations.