AB-INITIO STUDIES ON DIRECTING EFFECTS OF ELECTROPHILIC SUBSTITUTION FOR CLOSO ICOSAHEDRAL CARBORANES

Authors
ZOU JW ZHANG MY YU WZ SUN CC
Citation
Jw. Zou et al., AB-INITIO STUDIES ON DIRECTING EFFECTS OF ELECTROPHILIC SUBSTITUTION FOR CLOSO ICOSAHEDRAL CARBORANES, Gaodeng xuexiao huaxue xuebao, 18(12), 1997, pp. 2012-2014
Citations number
8
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
18
Issue
12
Year of publication
1997
Pages
2012 - 2014
Database
ISI
SICI code
0251-0790(1997)18:12<2012:ASODEO>2.0.ZU;2-I
Abstract
Icosahedral carboranes C2B10H12, CB11H12- and the derivatives CB11H11B r- were investigated by using ab initio calculations at 6-31G basis se t. The analysis of population demonstrated that heteroatom C has meta, para-directing effects and substituent -Br is ortho, para-directing i n the course of electrophilic substitution of 12-vertex carboranes. Th e results are in good agreement with experimental facts.