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

被引：225

作者：

Perrin, L

Clot, E ^{[1
]}

Eisenstein, O

Loch, J

Crabtree, RH

机构：

[1] Univ Montpellier 2, Lab Struct & Dynam Syst Mol & Solides, UMR 5636, CNRS, F-34095 Montpellier 5, France

[2] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

INORGANIC CHEMISTRY | 2001年 / 40卷 / 23期

关键词：

D O I：

10.1021/ic0105258

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 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.

引用

页码：5806 / 5811

页数：6

共 26 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].