Semiempirical SCF MO study of bowl-to-bowl inversion in corannulene and smaller circulenes

Issa Yavari, Emadudin Taj-Khorshid, Davood Nori-Shargh, Saeed Balalaie

Research output: Contribution to journalArticlepeer-review

Abstract

The results of MINDO/3, MNDO, AM1, and PM3 semi-empirical SCF MO calculations for angle deformation and resonance stabilization effects in corannulene (1) indicate that for molecules in which the strain arises primarily from angle bendings, MNDO provides more reliable results. Both MINDO/3 and MNDO underestimate bowl-to-bowl inversion barrier in 1 by 2.7 and 2.3 kcal mol-1, respectively; PM3 and AM1 exaggerate this harrier by 5.5 and 6.6 kcal mol-1, respectively. Structural features and dynamic behaviour of smaller circulenes, compounds with a circular arrangement of four and three benzene rings, are also reported.

Original languageEnglish (US)
Pages (from-to)163-166
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume393
Issue number1-3 SPEC. ISS.
DOIs
StatePublished - Apr 21 1997
Externally publishedYes

Keywords

  • Circulene
  • Corannulene
  • Molecular modeling
  • Semiempirical calculation
  • Stereochemistry

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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