The geometrical and electronic structures of large cyclic polyenes, annulenes, and their tetraanions are studied using the MNDOC method coupled with a conventional perturbation treatment. It is clarified that in neutral annulene the D6h structure is 6.4 kcal/mol more favorable, but in neutral annulene the D6h structure is less stable by 4.6 kcal/mol. Moreover, in neutral , , and annulenes the D3h structures are clearly more stable than the corresponding D6h ones, and in the tetraanion of annulene the D6h structure is more favorable.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry