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• W3091569551 endingPage "129369" @default.
• W3091569551 startingPage "129369" @default.
• W3091569551 abstract "In this work we present a study on the theoretical determination of reactivity and structures of complex phosphorus heterocycles. Applying the Fukui function and dual reactivity descriptors surprising rearrangement reactions and reactivities of a phosphorus bicycle are explained and, also the hitherto not completely understood structure of the main starting compound with a very short non-bonding CC-distance is described as a fast equilibrium in solid state rather than as non-classical ylid. Aspects on negative values of Fukui functions found in some structures are discussed." @default.
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• W3091569551 date "2021-03-01" @default.
• W3091569551 modified "2023-10-14" @default.
• W3091569551 title "Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy" @default.
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• W3091569551 doi "https://doi.org/10.1016/j.molstruc.2020.129369" @default.
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