Density Functional (DFT) Study of the Anti−Syn Isomerization of the Butenyl Group in Cationic and Neutral (Butenyl)(butadiene)(monoligand)nickel(II) Complexes

This publication has 55 references indexed in Scilit:

• Mechanistic Studies of the 1,4-Polymerization of Butadiene According to the π-Allyl-Insertion Mechanism. 2. Density Functional Study of the C−C Bond Formation Reaction in Cationic and Neutral (η3-Crotyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C4H7)(C4H6)]+, [Ni(C4H7)(C4H6)L]+ (L = C2H4, PH3), and [Ni(C4H7)(C4H6)X] (X- = I-)
  Organometallics, 1998
• Mechanistic Studies of the 1,4-Cis Polymerization of Butadiene According to the π-Allyl Insertion Mechanism. 1. Density Functional Study of the C−C Bond Formation Reaction in Cationic (η³-Allyl)(η²-/η⁴-butadiene)nickel(II) Complexes [Ni(C₃H₅)(C₄H₆)]⁺ and [Ni(C₃H₅)(C₄H₆)(C₂H₄)]⁺
  Organometallics, 1996
• A new mixing of Hartree–Fock and local density-functional theories
  The Journal of Chemical Physics, 1993
• Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
  Canadian Journal of Chemistry, 1992
• Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
  Chemical Reviews, 1988
• Intramolekulare Beweglichkeit von Phosphin‐³η‐allylpalladiumchlorid‐Komplexen
  Zeitschrift für anorganische und allgemeine Chemie, 1982
• Efficient and accurate calculation of anion proton affinities
  Journal of the American Chemical Society, 1981
• Allyl‐Transition Metal Systems
  Angewandte Chemie International Edition in English, 1966
• Ziegler-natta catalysisIV. The stereospecificity in the polymerization of olefins and conjugated dienes in relation to the crystal structure of TiCl3(α,β)
  Journal of Catalysis, 1966
• A Simplification of the Hartree-Fock Method
  Physical Review B, 1951