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.
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页码：143 / 154
页数：12
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