Theoretical investigations of olefin metathesis catalysts
- North Dakota State Univ., Fargo, ND (United States)
An ab initio analysis of the electronic structure of high-valent, transition-metal alkylidenes as models for olefin metathesis catalysts is presented. The catalyst models studied fall into three categories: {open_quotes}new{close_quotes} metathesis catalyst models-tetrahedral M(OH){sup 2}(XH)(CH{sub 2}) complexes; {open_quotes}old{close_quotes} metathesis catalyst models-tetrahedral MCl{sub 2}(Y)(CH{sub 2}) complexes and alkylidene-substituted Mo metathesis catalysts, Mo(OH){sub 2}(NH)(=C(H)Z). The effect on the bonding caused by modification of either the metal, ligands, or alkylidene substitutents is considered. 21 refs., 2 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 263714
- Journal Information:
- Organometallics, Journal Name: Organometallics Journal Issue: 1 Vol. 11; ISSN ORGND7; ISSN 0276-7333
- Country of Publication:
- United States
- Language:
- English
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