| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395024 | Computational and Theoretical Chemistry | 2011 | 6 Pages |
Abstract
⺠Formation of agostic bond was investigated through DFT calculation and NBO analysis. ⺠Delocalization of p lone pair electrons of halogen influences the intensity of agostic interaction. ⺠An empty d orbital for the transition metal center without occupation is critical for forming an agostic bond.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bing Xu, Qiang Wang, Xuefeng Wang,