| Autor: |
Schulman, J. M., Disch, R. L. |
| Zdroj: |
The Journal of Physical Chemistry - Part A; July 24, 1997, Vol. 101 Issue: 30 p5596-5599, 4p |
| Abstrakt: |
Ab initio HF/6-31G* and BLYP/6-31G* density functional calculations of [N]phenylenes are reported for all twelve [5]phenylenes and for helical [N]phenylenes with N = 6−8. The energetics of the [N]phenylenes are put on a systematic basis by means of a simple fragment-based additivity scheme, allowing both ab initio energies and heats of formation of larger phenylenes to be estimated without resort to extensive calculation. Helical [6]phenylene racemizes through a planar transition state with a barrier of 4−5 kcal/mol. A nonplanar [5]phenylene derivative is obtained by substitution of methyl for an interior hydrogen. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
|
