A Theoretical Evaluation of the Michael‐Acceptor Ability of Conjugated Nitroalkenes

Abstract

Keywords: Michael addition / Nitroalkenes / NBO / Condensed Fukui functions and local softness / Ab initio calculations / Density functional calculations A theoretical evaluation of the relative Michael-acceptor abilities of a variety of substituted aromatic and aliphatic nitroalkenes is reported. Several global and local reactivity indices were evaluated with the incorporation of natural charge obtained from natural bond orbital (NBO) analysis. Natural charges at the carbon atom β to the NO 2 group and the condensed Fukui functions derived by this method were quite consistent with the reactivity. The reactivity of nitroalkenes was further examined by kinetic experiments that were monitored by NMR spectroscopy. The isolated yields reported in the literature were also found to have a dependable correlation with these reactivity indices in the majority

Physical Basis of Structural and Catalytic Zn-Binding Sites in Proteins

“…The f Zn + values in the common Zn cores were estimated from S-VWN/6-31+G(d) natural population analyses 36 of the N + 1 and N electron molecules. Natural population analysis was chosen over other methods such as Merz-Kollman and CHelp/CHelpG schemes because it had been recommended 37,38 and successfully applied to Fukui function calculations 39,40 and it does not depend on empirically adjusted parameters such as van der Waals radii.…”

Morita–Baylis–Hillman Reactions with Nitroalkenes: A Case Study

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Synthesis of Chiral Allylic Thioesters: Enantio‐ and Regioselective Iridium‐Catalyzed Allylations of KSAc

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