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- W3207341750 endingPage "131754" @default.
- W3207341750 startingPage "131754" @default.
- W3207341750 abstract "Environmentally benign synthesis, structural explication by means of IR, 1H & 13C NMR, HRMS and crystal structure of two electronically different α-aryl-β,β-ditosyloxy ketones i.e., 2-(4-methylphenyl)-3-oxo-3-phenylpro- pane-1,1-diyl bis(4-methylbenzenesulfonate) (C30H28O7S2) (5a) and 3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-oxopropane-1,1-diyl bis(4-methylbenzene- sulfonate) (C30H27FO8S2) (5b) have been successfully described here. Both α-aryl-β,β-ditosyloxy ketones 5a and 5b crystallized in the monoclinic crystal system with P21/n and P21/c space group respectively. Single crystal XRD-analysis unraveling the oxidative skeletal rearrangement in α,β-unsaturated diaryl ketones and outcome of reaction introduced the synthetic community with still unrecognized and excellent 1,3-dielectrophilic precursors i.e., α-aryl-β,β-ditosyloxy ketones. Density functional theory (DFT), HOMO-LUMO, 3D-hirshfeld surface analysis, 2D-finger plots, molecular electrostatic potential (MEPs) and 3D-interaction energies have been performed and discussed with an objective to study the physical properties of these new 1,3-dielectrophilic three carbon atom components before their utilization as a chemical precursor in heterocycles synthesis like α,β-dibromo analogues." @default.
- W3207341750 created "2021-10-25" @default.
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- W3207341750 date "2022-02-01" @default.
- W3207341750 modified "2023-10-17" @default.
- W3207341750 title "Bifunctionalization of α,β-unsaturated diaryl ketones into α-aryl-β,β-ditosyloxy ketones: Single crystal XRD, DFT, FMOs, molecular electrostatic potential, hirshfeld surface analysis, and 3D-energy frameworks" @default.
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- W3207341750 doi "https://doi.org/10.1016/j.molstruc.2021.131754" @default.
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