A quantum chemical study of [1.1.1.1]pagodane and its related compounds

S. G. Semenov, A. G. Solovyeva

Research output: Contribution to journalLetterpeer-review

Abstract

The PBE0/6-31G**quantum chemical method is used to determine the symmetry and equilibrium structural parameters of the molecules of [1.1.1.1]pagodane (C20H20, D 2h ), two dienes (C20H20, D 2h ), two diradicals (C 20H20, C ), and two dications (C 20H 20 2+, D 2h and C ). The energy of a highly symmetric dication with a rectangular cycle is lower by 36 kcal/mole than that of a low symmetric dication with a trapezoidal cycle. The polarization interaction with liquid methylene chloride causes its decrease by 147 kcal/mole.

Translated title of the contributionКвантовохимическое исследование [1.1.1.1]пагодана и родственных соединений
Original languageEnglish
Pages (from-to)803-805
Number of pages3
JournalJournal of Structural Chemistry
Volume52
Issue number4
DOIs
StatePublished - 2011

Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Keywords

  • [1.1.1.1]pagodadiene
  • [1.1.1.1]pagodane
  • dication
  • diradical
  • isomerism
  • PBE0/6-31G
  • structure
  • symmetry

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