Issue 6, 2003

Reactivity of α,β-unsaturated carbonyl compounds towards nucleophilic addition reaction: a local hard–soft acid–base approach

Abstract

The Fukui function fk+ and local softness sk+ are assigned as reactivity parameters for nucleophilic addition reaction in acrolein, methylacrylate, methylmethacrylate, acryloylchloride, cinnamaldehyde and cinnamoylchloride. All calculations were performed at the HF level of theory using 6-31G, 6-31G** and TZV basis sets. The condensed local softness calculated using a Löwdin population is compared with the local softness calculated from a Mulliken population. The most probable sites for nucleophilic attack on the α,β-unsaturated carbonyl compounds are determined from local reactivity descriptors: they are quite reliable to predict the reactivity relative to atomic charges.

Article information

Article type
Paper
Submitted
11 Feb 2003
Accepted
05 Mar 2003
First published
18 Mar 2003

PhysChemComm, 2003,6, 24-27

Reactivity of α,β-unsaturated carbonyl compounds towards nucleophilic addition reaction: a local hard–soft acid–base approach

P. Mondal, K. Kr. Hazarika and R. Ch. Deka, PhysChemComm, 2003, 6, 24 DOI: 10.1039/B301675G

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