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The ring closure reaction in 1,6‐methano‐[10]annulene
Author(s) -
Barzaghi M.,
Bianchi R.,
Gatti C.,
Simonetta M.
Publication year - 1984
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.560260839
Subject(s) - annulene , closure (psychology) , ring (chemistry) , maxima and minima , computational chemistry , chemistry , ab initio , hydrocarbon , series (stratigraphy) , reaction coordinate , mathematics , organic chemistry , mathematical analysis , paleontology , economics , market economy , biology
The experimental data on a series of 11,11‐disubstituted methane‐[10]annulenes and 11,11‐disubstituted tricyclo[4,4,1,0 1,6 ]undeca‐2,4,7,9‐tetraenes allow the estimation of the molecular geometry along the ring closure reaction path for the parent hydrocarbon. Ab initio calculations of the energy as a function of the reaction coordinate indicate the existence of two minima corresponding to the open and closed structures.