EXAFS SPECTROSCOPY AND MNDO/AM1/PM3 CALCULATIONS - A STRUCTURAL STUDY OF A MODEL SYSTEM FOR FRIEDEL-CRAFTS ALKYLATION

被引：0

作者：

ERTEL, TS

BERTAGNOLLI, H

机构：

[1] Institut für Physikalische Chemie, Universität Stuttgart, D-7000 Stuttgart 80

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 301卷

关键词：

D O I：

10.1016/0022-2860(93)80241-M

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The results of extended X-ray absorption fine structure (EXAFS) spectroscopic investigations and supporting theoretical MNDO/AM1/PM1 calculations for a model system of Friedel-Crafts alkylation (benzene, nitrobenzene, AlX(3) where X = Cl or Br, CH3CH2Br) are presented. Detailed structural models for the system are deduced with the help of the EXAFS-determined distances. The conclusions drawn from the EXAFS data are confirmed by the results of the theoretical calculations.

引用

页码：143 / 154

页数：12

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