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Symmetry of nonrigid molecules and isomerization processes
Author(s) -
Gilles J. M. F.,
Philippot J.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140308
Subject(s) - isomerization , permutation (music) , molecule , permutation group , symmetry (geometry) , rigidity (electromagnetism) , computational chemistry , chemistry , statistical physics , chemical physics , mathematics , pure mathematics , physics , quantum mechanics , geometry , catalysis , organic chemistry , acoustics
Starting from the concept of a totally flexible molecule, rigidity is introduced by restricting progressively the allowed permutations. Each nonrigid isomer is then characterized by its Longuet‐Higgins group ℒ of allowed permutation inversions. For a given ℒ all nonrigidity types correspond to all possible choices of the symmetry subgroup ℒ of the skeleton. The structure of ℒ also allows a characterization of the isomerization processes studied in chemical kinetics. In both situations, isomerization mechanisms may be associated with generators and are, in the simplest situations, represented by Cayley graphs.