Predicting the reactivity of fluorinated compounds with copper using semi-empirical calculations

被引：28

作者：

Heaton, CA

Miller, AK

Powell, RL

机构：

[1] Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England

[2] Key Organ Ltd, Camelford PL32 9QZ, Cornwall, England

[3] Univ Manchester, Inst Sci & Technol, Dept Chem, Manchester M60 1QD, Lancs, England

来源：

JOURNAL OF FLUORINE CHEMISTRY | 2001年 / 107卷 / 01期

关键词：

fluorinated halides; reactivity with copper; electron affinity; LUMO; LUMO/electron affinity relationship;

D O I：

10.1016/S0022-1139(00)00324-9

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Both electron affinities and LUMO energies have been shown to be useful predictors of the reactivity of a series of fluorinated halides with copper. They were calculated using the semi-empirical PM3 method. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 3

页数：3

共 10 条

[1]

BURTON DJ, 1995, ACS MONOGR SER, V187, P670

[2] SOLVENT EFFECTS ON THE REACTION OF 4-CHLOROOCTAFLUOROBUTYLIODIDE WITH COPPER [J].