FIRST-PRINCIPLES INTERPRETATION OF LIGAND ELECTROCHEMICAL (E(L)(L)) PARAMETERS - FACTORIZATION OF THE SIGMA-DONOR AND PI-DONOR AND PI-ACCEPTOR CAPABILITIES OF LIGANDS

被引：73

作者：

FIELDER, SS ^{[1
]}

OSBORNE, MC ^{[1
]}

LEVER, ABP ^{[1
]}

PIETRO, WJ ^{[1
]}

机构：

[1] YORK UNIV,DEPT CHEM,N YORK,ON M3J 1P3,CANADA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 117卷 / 26期

关键词：

D O I：

10.1021/ja00131a022

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ligand electrochemical series, E(L)(L), has been developed for many hundreds of ligands, and provides an accurate prediction of metal-centered redox potentials for coordination complexes. Semiempirical methods are used in conjunction with second-order perturbation theory to provide a new method to factorize the E(L)(L) parameter and extract a new and general measure of the sigma- and pi-donating and pi-accepting properties of a ligand.

引用

页码：6990 / 6993

页数：4

共 23 条

[1]

ALEXIOU ADP, 1993, J CHEM RES-S, P464

[2]

Brent R. P, 1973, ALGORITHMS MINIMIZAT

[3]

BURKE LD, 1995, INORG CHEM, V34, P1507

[4] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].