title: Computed ligand electronic parameters from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants.
abstract: The calculated (DFT, B3PW91) A(1) nu(CO) frequency in LNi(CO)(3) defines an electronic parameter that reliably predicts the relative donor powers of a wide variety of cationic, neutral, and negatively charged ligands. These calculated parameters correlate very well with the available Tolman and Lever parameters, and also with Hammett's sigma(m), where available. The method avoids any experimental limitations and, in particular, can be used for proposed ligands not yet experimentally available.
authors.affiliation: Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides, UMR 5636 (CNRS), Université de Montpellier 2, 34095 Montpellier Cedex 5, France.
authors.forename: L
authors.initials: L
authors.lastname: Perrin
authors.forename: E
authors.initials: E
authors.lastname: Clot
authors.forename: O
authors.initials: O
authors.lastname: Eisenstein
authors.forename: J
authors.initials: J
authors.lastname: Loch
authors.forename: R H
authors.initials: RH
authors.lastname: Crabtree