First-Principles Interpretation of Ligand Electrochemical (EL(L)) Parameters. Factorization of the .sigma. and .pi. Donor and .pi. Acceptor Capabilities of Ligands
First-Principles Interpretation of Ligand Electrochemical (EL(L)) Parameters. Factorization of the .sigma. and .pi. Donor and .pi. Acceptor Capabilities of Ligands
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DOI：
10.1021/ja00131a022
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发表时间：
1995-07
影响因子：
15
通讯作者：
Scott S. Fielder;M. C. Osborne;A. Lever;W. Pietro
中科院分区：
文献类型：
--
作者：
Scott S. Fielder;M. C. Osborne;A. Lever;W. Pietro
配体电化学系列 £ l (L) 已针对数百种配体开发，并提供了配位络合物的金属中心氧化还原电位的准确预测。半经验方法与二阶微扰理论结合使用，提供了一种新方法来因式分解l(L)参数并提取配体的a-和-给予和-接受性质的新的通用测量。
The ligand electrochemical series,£ 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£ l (L) parameter and extract a new and general measure of the a-and-donating and-accepting properties of a ligand.