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Gas phase kinetic and thermochemical data for endo‐ and exo‐5‐monosubstituted bicyclo[2.2.2]Oct‐2‐Enes
Author(s) -
Van Mele B.,
Boon G.,
Huybrechts G.
Publication year - 1986
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550180504
Subject(s) - chemistry , bicyclic molecule , arrhenius equation , isopropyl , kinetic energy , gas phase , thermodynamics , standard enthalpy of formation , computational chemistry , medicinal chemistry , organic chemistry , activation energy , physics , quantum mechanics
The thermal reactions of endo ‐ and exo ‐5‐Y bicyclo[2.2.2]oct‐2‐enes (NYBO and XYBO) where Y = methyl, ethyl, and isopropyl have been studied in the gas phase between 567 and 695 K. For both isomers they are parallel first‐order retro‐Diels‐Alder reactions with elimination of ethene (E) and monosubstituted ethene (YE).The observed Arrhenius parameters are used to discuss the mechanism and to estimate the heats of formation and the entropies of NYBO and XYBO. Group values are proposed for estimation of these thermochemical data for compounds of the same type by means of the methods of Benson.