|
Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. December 2005, Volume 4, Number 12, 850-861 |
Decarbonylation of 7-Norbornenones. Structural Factors Influencing Activation
Energies of the Transition States in Cheletropic Reactions. An ab initio study
Davor Margetic and Ronald N. Warrener
Internet Electron. J. Mol. Des. 2005, 4, 850-861
|
Abstract:
Computational study of decarbonylation of 7-norbornenones was
employed in order to rationalize experimental results. It was found
that activation barriers of these cheletropic reactions depend on the
structures of 7-norbornenones and products obtained after
decarbonylation. This study was motivated by the lack of
experimental and computational results for decarbonylation of
polycyclic systems such as 7-norbornenones. Density functional
theory, ab initio, MP2 and semiempirical calculations were
employed. Quantum-chemical calculations have been used to study
of decarbonylation of 7-norbornenones. It was found that
activation barriers of these cheletropic reactions depend on the
molecular structures of 7-norbornenones and the driving force of
aromatized products obtained after decarbonylation.
|