Computed ligand electronic parameters, from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants

Authors
Perrin, L Clot, E Eisenstein, O Loch, J Crabtree, RH
Citation
L. Perrin et al., Computed ligand electronic parameters, from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants, INORG CHEM, 40(23), 2001, pp. 5806-5811
Citations number
26
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
INORGANIC CHEMISTRY
ISSN journal
00201669 → ACNP
Volume
40
Issue
23
Year of publication
2001
Pages
5806 - 5811
Database
ISI
SICI code
0020-1669(20011105)40:23<5806:CLEPFQ>2.0.ZU;2-P
Abstract
The calculated (DFT, B3PW91) A(1) v(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 ca lculated 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 pr oposed ligands not yet experimentally available.