High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase. Academic Article uri icon

abstract

  • The first density functional calculations on high-spin (HS) Ni(II) models for the active site of the [NiFe] hydrogenases predict a ligand arrangement about Ni that is in better agreement with the crystal structures than previous predictions for low-spin (LS) Ni(II) models. With the crystal structures' geometry, the HS form is approximately 20 kcal/mol lower in energy than the LS one.

published proceedings

  • J Am Chem Soc

author list (cited authors)

  • Fan, H., & Hall, M. B.

citation count

  • 36

complete list of authors

  • Fan, Hua-Jun||Hall, Michael B

publication date

  • January 2002