Are there metal oxides that prefer a [2 + 2] addition over a [3 + 2] addition to olefins? Theoretical study of the reaction mechanism of LReO3 addition (L = O-, Cl, Cp) to ethylene

Journal of the American Chemical Society

Volumn 121, Issue 10, 1999, Pages 2021-2031

  Deubel, Dirk V ^a   Frenking, Gernot ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE; ETHYLENE; METAL OXIDE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; METAL BINDING; PHYSICAL CHEMISTRY; REACTION ANALYSIS; STRUCTURE ACTIVITY RELATION;

EID: 0033577273     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9829362     Document Type: Article

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46. One referee suggested that we check the calculations for wave-function stability with respect to spin symmetry. Few calculations were found to be UHF unstable. They are listed in Table 1. Subsequent B3LYP-(UHF) calculations gave energies which were less than 0.1 kcal/mol lower than B3LYP(RHF) energies.