Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/6172
Title: Hard-soft acid-base (HSAB) principle and difference in <i>d</i>-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
Shagufta
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
Series/Report no.: <b>Int.Cl.<sup>7</sup> C 07 C</b>
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.
Description: 276-287
URI: http://hdl.handle.net/123456789/6172
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.45B(01) [January 2006]

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