Zamora, P.P.P.P.ZamoraBieger, K.K.BiegerCuchillo, A.A.CuchilloTello, A.A.TelloMuena, J.P.J.P.Muena2026-10-092026-10-092021-03Zamora, P.P.; Bieger, K.; Cuchillo, A.; Tello, A.; Muena, J.P. (2021-03). Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy. Journal of Molecular Structure, 1227, 129369. https://doi.org/10.1016/j.molstruc.2020.1293690022-2860https://hdl.handle.net/20.500.12740/25103In 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 C-C-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. (C) 2020 Published by Elsevier B.V.http://purl.org/coar/access_right/c_14cbPhosphorus heterocylesDftNegative fukui-functionActivation energyDual reactivity descriptorArticulohttps://doi.org/10.1016/j.molstruc.2020.129369