Theoretical characterization of olefin metathesis in the bis- dicyclopentadienyltitanium(IV) system by density functional theory

Journal of the American Chemical Society

Volumn 121, Issue 23, 1999, Pages 5396-5402

  Axe, Frank U ^a,b   Andzelm, Jan W ^a  

^a ACCELRYS INC   (United States)

^b Ontogen Corporation   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE; CYCLOPENTADIENE DERIVATIVE; TITANIUM DERIVATIVE;

ANALYTIC METHOD; ARTICLE; CRYSTALLIZATION; DRUG SYNTHESIS; ISOMERISM; POLYMERIZATION; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0033575062     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja980167g     Document Type: Article

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36. 6 using Becke's adiabatic connection method at geometries optimized using a Becke-Perdew functional. We find no qualitative difference with the Becke-Perdew functional.