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 Lowdin 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.
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