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Bicyclo[1.1.0]butadiene (trialene): An experimentally viable molecule?
Author(s) -
Andrade Juan G.,
Chandrasekhar Jayaraman,
Schleyer Paul Von Ragué
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020211
Subject(s) - diacetylene , molecule , singlet state , bicyclic molecule , computational chemistry , potential energy surface , molecular orbital , chemistry , chemical physics , materials science , physics , atomic physics , stereochemistry , organic chemistry , polymerization , excited state , polymer
Molecular orbital calculations on the C 4 H 2 potential energy surface indicate singlet trialene (1) not only to be thermodynamically unstable, but also to have negligible barriers to interconversion to diacetylene.