| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5376243 | Chemical Physics | 2008 | 9 Pages |
Abstract
We find that the agostic system is a closed-shell single-reference case, obtained via a changing of spin and symmetry throughout the reaction path. A natural bond orbital analysis reveals secondary hyperconjugation as principal stabilizing contribution for the symmetry-breaking.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
N. Berkaı¨ne, P. Reinhardt, M.E. Alikhani,