Understanding the puzzling chemistry of bicyclo[2.1.0]pentaneElectronic supplementary information (ESI) available: geometries, harmonic vibration frequencies, energies, and natural orbital occupancies for all stationary points discussed in the paper. See http://www.rsc.org/suppdata/ob/b3/b310676d/
Carpenter, Barry K.; Carpenter Barry K.; Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University
Журнал:
Organic & Biomolecular Chemistry
Дата:
2004
Аннотация:
Three thermal reactions of bicyclo[2.1.0]pentane have been studied by CASPT2â g3 and CASSCF electronic structure calculations. They are isomerization to cyclopentene, isomerization to 1,4-pentadiene, and cycloaddition to fumaronitrile. All three of these reactions exhibit unusual features that have prompted mechanistic debate. The present computational results provide a basis for understanding the experimental observations.
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