Ab initio study on the stability,geometry and electronic structure of the cyclopropenyl system |
| |
Authors: | Tae-Kyu Ha F Graf HsH Gu¨istthard |
| |
Institution: | Physical Chemistry Laboratory, Swiss Federal Institute of Technology, Zu¨rich Switzerland |
| |
Abstract: | Results of an LCAO-MO-SCF investigation into the stability and geometry of the cyclopropenyl cation (C3H3+), anion (C3H3?) and radical (C3H3o) are presented. By independently varying the two relevant bond angles, the shape of the potential energy curves in the corresponding two-parameter space for these three species has been obtained. It is found that the cation is most stable in the D3h nuclear configuration, while the anion has minimum energy in the Cs symmetry. In the specific case of the C3H3 radical, which exhibits an orbital, as well as spin-degeneracy, in the D3h configuration, a strong Jahn-Teller effect is observed, leading to estimates for the non-symmetrical equilibrium configuration at C2v and for the distortion energy of 12 kcal/mole from the D3h symmetry. In terms of the population analysis and the contour diagrams, the electronic charge distribution has also been studied for these species in their most stable configurations. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|