The PM3(tm) semiempirical method was used to show the effect of a second ethylene molecule in the backside position on the frontside ethylene insertion in the Cp 2 ZrO n Pr ϩ ␥-agostic resting state. The same calculations without a companion second ethylene molecule were performed to compare geometr
✦ LIBER ✦
Ab initio calculation of ethylene insertion in zirconocene catalyst systems: A comparative study between bridged and unbridged complexes
✍ Scribed by V.L. Cruz; A. Muñoz-Escalona; J. Martinez-Salazar
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 410 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0032-3861
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Effect of a second ethylene molecule on
✍
A. Muñoz-Escalona; J. Ramos; V. Cruz; J. Martínez-Salazar
📂
Article
📅
2000
🏛
John Wiley and Sons
🌐
English
⚖ 310 KB
👁 2 views
A comparative study of semiempirical, ab
✍
Gilles Frison; Gilles Ohanessian
📂
Article
📅
2007
🏛
John Wiley and Sons
🌐
English
⚖ 431 KB
## Abstract Although theoretical methods are now available which give very accurate results, often comparable to the experimental ones, modeling chemical or biological interesting systems often requires less demanding and less accurate theoretical methods, mainly due to computer limitations. Theref