Linear relationships in α,β-unsaturated carbonyl compounds between the half-wave reduction potentials, the frontier orbital energies and the Hammett <i>σ</i><sub>p</sub> values期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Linear relationships in α,β-unsaturated carbonyl compounds between the half-wave reduction potentials, the frontier orbital energies and the Hammett σ_p values

Authors:	Delphine Moraleda Douniazad El Abed Hlne Pellissier Maurice Santelli

Institution:	^aLaboratoire de Synthèse Organique, UMR no 6180 CNRS and Université Paul Cézanne (Aix-Marseille III), Faculté des Sciences, Avenue Escadrille Normandie-Niemen, 13397 Marseille cedex 20, France;^bUMR no 6180 CNRS and Université Paul Cézanne (Aix-Marseille III), Faculté des Sciences, Avenue Escadrille Normandie-Niemen, 13397 Marseille cedex 20, France

Abstract:	A linear relationship between the half-wave reduction potentials of α,β-unsaturated carbonyl compounds R–CHCH–COX and the Hammett σ_p values of R and X is proposed: E_1/2=−1.341σ_p(X)σ_p(R)+1.123σ_p(X)+1.746σ_p(R)−1.694. A linear relationship is also observed for the LUMO's energy values, the absolute chemical hardness η, the chemical potential μ, the electrophilicity power ω, or the polarisation of the ethylenic double bond with the Hammett σ_p values of R and X.

Keywords:	Half-wave reduction potential Carbonyl compounds Hammett σ _p values Chemical hardness Chemical potential
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