Theoretical determination of the favorable mechanism of the reaction between AlX and HX (X = Br, Cl, and F)

被引：1

作者：

Cherkaoui, Mustapha ^{[1
]}

Boutalib, Abderrahim ^{[1
]}

机构：

[1] Cadi Ayyad Univ, Fac Sci, Dept Chem, Marrakech, Morocco

来源：

CENTRAL EUROPEAN JOURNAL OF CHEMISTRY | 2009年 / 7卷 / 03期

关键词：

Density functional theory (DFT); Trihalides; Aluminum; Mechanism; CHEMICAL-VAPOR-DEPOSITION; GAS-PHASE; ALCL3-NH3; MIXTURES; G2(MP2); HALIDES; FILMS;

D O I：

10.2478/s11532-009-0026-y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The reaction mechanism between AlX and HX (X = Br, Cl, and F) have been characterized in detail using DFT as well as the ab initio method. The reaction yielding AlX3 and molecular hydrogen was calculated to be highly exothermic. The present calculations also show that the possible routes to the trihalides species start more favorable with the primary insertion product AlX(HX)(2) than with the biadduct AlX(HX)(2) one.

引用

页码：328 / 336

页数：9

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