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- W2917650094 endingPage "227" @default.
- W2917650094 startingPage "219" @default.
- W2917650094 abstract "In this work the relationship between the formal number of π-electrons, d-orbital conjugation topology, π-electron delocalization and aromaticity in d-block metallacycles is investigated in the context of recent findings concerning the correlation of π-HOMO topology and the magnetic aromaticity indices in these species. It is demonstrated that for π-electron rich d-metallacycles the direct link between aromaticity, the number of π-electrons and the frontier π-orbital topology does not strictly hold and for such systems it is very difficult to unambiguously associate their aromaticity with the 4n+2 (Hückel) and 4n (Möbius) rules. It is also shown that the recently proposed electron density of delocalized bonds (EDDB) method can successfully be used not only to quantify and visualize aromaticity in such difficult cases, but also - in contrast to magnetic aromaticity descriptors - to provide a great deal of information on the real role of d-orbitals in metallacycles without the ambiguity of bookkeeping of electrons in the π-subsystem of the molecular ring. Interestingly, some of the metallacycles studied cannot be classified exclusively as Hückel or Möbius because they have a hybrid Hückel-Möbius or even quasi-aromatic nature." @default.
- W2917650094 created "2019-03-02" @default.
- W2917650094 creator A5035251076 @default.
- W2917650094 creator A5061468896 @default.
- W2917650094 date "2019-02-01" @default.
- W2917650094 modified "2023-10-16" @default.
- W2917650094 title "Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?" @default.
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