A computational study of the factors controlling triplet-state reactivity in 1,4-pentadiene

  • Wilsey
  • Published 2000 in The Journal of organic chemistry

Abstract

The triplet-state reactions of 1,4-pentadiene have been investigated using density functional theory (UB3LYP) and ab initio (CASSCF) calculations with a 6-31G basis set. Intramolecular [2 + 2] photocycloadditions and three different reaction pathways leading to vinylcyclopropane have been examined. The computed results are in good agreement with the… (More)

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