Elsevier

Chemical Physics Letters

Volume 144, Issue 2, 19 February 1988, Pages 141-144
Chemical Physics Letters

An MC SCF study of the nucleophilic addition of OH to ethene and formaldehyde

https://doi.org/10.1016/0009-2614(88)87105-7Get rights and content

Abstract

MC SCF computations on the nucleophilic addition of OH to ethene and formaldehyde are presented. The active orbital space in the MC SCF computation is chosen in such a way that the OH lone pair can be represented by two different spatial orbitals so that the two lone-pair electrons can either be spin coupled together as a conventional lone pair, or one of the lone-pair electrons can be spin coupled to one of the π orbitals of the double bond. This removes the implicit constraint (present in an SCF computation) that the reaction must involve a heterolytic charge transfer. The energetics and geometries at the MC SCF level are quite different from SCF theory.

References (8)

  • S. Wolfe et al.

    J. Am. Chem. Soc.

    (1981)
  • J.D. Madura et al.

    J. Am. Chem. Soc.

    (1986)
  • J.F. Faigle et al.

    J. Am. Chem. Soc.

    (1976)
    M. Comisarow

    Can. J. Chem.

    (1977)
    K. Takashima et al.

    J. Am. Chem. Soc.

    (1978)
    E.K. Fukuda et al.

    J. Am. Chem. Soc.

    (1979)
    O.I. Asubiojo et al.

    J. Am. Chem. Soc.

    (1979)
    D.K. Bohme et al.

    J. Am. Chem. Soc.

    (1980)
    J.E. Bartmess et al.

    J. Am. Chem. Soc.

    (1981)
    A.N. McDonald et al.

    J. Am. Chem. Soc.

    (1982)
    C.H. DePuy et al.

    J. Am. Chem. Soc.

    (1983)
    C.L. Johlman et al.

    J. Am. Chem. Soc.

    (1985)
  • D.K. Bohme et al.

    J. Am. Chem. Soc.

    (1970)
There are more references available in the full text version of this article.
View full text