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Title: Hard-soft acid-base (HSAB) principle and difference in d-orbital configurations of metals explain the regioselectivity of nucleophilic attack to a carbinol in Friedel-Crafts reaction catalyzed by Lewis and protonic acids
Authors: Panda, Gautam
Mishra, Jitendra K
Dinadayalane, T C
Sastry, G Narahari
Negi, Devendra S
Keywords: Nucleophile;Friedel-Crafts reaction;HSAB principle;tight-ion pair
Issue Date: Jan-2006
Publisher: CSIR
IPC Code: Int.Cl.7 C 07 C
Abstract: The alkylations of aromatic compounds in presence of protonic acids yield two alkylated products arising from attack of a nucleophile (hard or soft) at two different carbocation (hard or soft) centers of a single compound. Hybrid density functional theory at B3LYP/6-31G* and B3LYP/6-31G levels and semiempirical calculations are employed to explain the observed trends in Friedel-Crafts reaction. Local HSAB principle based on local softness values explains the observed experimental reactivities.
Page(s): 276-287
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.45B(01) [January 2006]

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