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Indian Journal of Chemistry -Section B (IJC-B) >
IJC-B Vol.45B [2006] >
IJC-B Vol.45B(01) [January 2006] >
| 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
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 |
| 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) |
| Source: | IJC-B Vol.45B(01) [January 2006]
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