QUANTUM CHEMICAL MODELLING OF SYN-ANTI ISOMERIZATION IN SUBSTITUTED ALLYL-NICKEL COMPLEXES
The syn-anti isomerization of bis-(η3 -allyl)nickel complexes (allyl – C3H5, 2-CH3C3H4, 1-CH3C3H4) has been studied using the density functional theory (DFT-PBE). Calculations indicated that in all cases isomerization goes through 3 steps according to η3 -η1 -η3 -mechanism. The rate-limiting step of...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2013-10-01
|
| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/527 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|