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- W2023193814 abstract "Abstract The regioselectivity of 1,3‐dipolar cycloadditions between (4‐substituted)benzonitrile oxides and methyl propiolate cannot be rationalized on the basis of the electron demand of the reactants or frontier molecular‐orbital theory. To this problem, we have applied a quantitative formulation of the hard–soft acid–base principle developed within the density functional theory. Global and local reactivity indices were computed at B3LYP/6‐311+G(d,p) level. The details of charge transfer upon the reactive encounter have been elucidated, and the computed regioselectivity has been shown to be in good agreement with experimental data." @default.
- W2023193814 created "2016-06-24" @default.
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- W2023193814 date "2006-01-13" @default.
- W2023193814 modified "2023-10-17" @default.
- W2023193814 title "DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behavior of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate" @default.
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- W2023193814 doi "https://doi.org/10.1002/chem.200500739" @default.
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