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Ab Initio studies of aryl σ‐ and Π‐complexes: neutral and charged electrophiles
Author(s) -
Smith William B.
Publication year - 2002
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.507
Subject(s) - chemistry , electrophile , ab initio , aryl , benzene , computational chemistry , ab initio quantum chemistry methods , ion , medicinal chemistry , organic chemistry , molecule , alkyl , catalysis
The ab initio MP2/6–311 ++ G** method was employed to examine the interaction of five electrophiles, Cl 2 , Br 2 NO + , SiH 3 + and CH 3 + , with benzene. These groups exhibited a full range of complexation from true π‐complexes to full σ‐complexes (Wheland ions). The energy of complex formation increases in the order given above. Copyright © 2002 John Wiley & Sons, Ltd.