A theoretical study of the N8 cubane to N8 pentalene isomerization reaction

Laura Gagliardi, Stefano Evangelisti, Per Olof Widmark, Björn O. Roos

Research output: Contribution to journalArticle

65 Scopus citations

Abstract

The isomerization reaction of cubic N8 to the planar bicyclic structure analogous to pentalene has been investigated using multiconfigurational self-consistent field and second-order perturbation theory (CASPT2). Comparative calculations using density functional theory have also been performed. Five local minima on the energy surface have been found, and the transition states between each two consecutive minima have been determined. The results show that all steps in the isomerization process, except one, can proceed via a set of transition states with moderately high energy barriers (10-20 kcal/mol).

Original languageEnglish (US)
Pages (from-to)136-142
Number of pages7
JournalTheoretical Chemistry Accounts
Volume97
Issue number1-4
DOIs
StatePublished - Oct 1997

Keywords

  • CASPT2
  • High energy density material
  • Multiconfigurational SCF theory
  • N isomers
  • Perturbation theory
  • Transition states

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