Mechanistic studies of the 1,4-polymerization of butadiene according to the π-allyl-insertion mechanism. 3. Density functional study of the C-C bond formation reaction in cationic "ligand-free" (η3:η2-heptadienyl) (η2-/η4-butadiene)nickel(II) complexes [Ni(C7H11)(C4H6)]+

Organometallics

Volumn 18, Issue 25, 1999, Pages 5204-5218

  Tobisch, Sven ^a   Taube, Rudolf ^b  

^a MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000201317     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om990356n     Document Type: Article

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53. +, nearly identical insertion barriers of 10.5 and 10.3 kcal/mol (ΔE) for the most reactive anti and syn π-complexes are predicted.