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.
- Molecular modeling
- Semiempirical calculation
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry