Strict Correlation of HOMO Topology and Magnetic Aromaticity Indices in d-Block Metalloaromatics

Chemistry : a European Journal
Michael Mauksch, Svetlana B Tsogoeva

Abstract

Magnetic aromaticity and antiaromaticity of closed shell metalloaromatics with 4d transition metals (Nb, Tc, Rh) is strictly correlated with the orbital topology (Möbius or Hückel) of their π-HOMO, investigated computationally with DFT methods. A surprisingly simple rule emerged: the metallacycle is aromatic (antiaromatic) when the number of π MOs is even and the π-HOMO is of Möbius (Hückel) topology-and vice versa when the number of π MOs is odd.

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Citations

Mar 5, 2019·ChemistryOpen·Dariusz W Szczepanik, Miquel Solà
Apr 11, 2019·Chemistry : a European Journal·Michael Mauksch, Svetlana B Tsogoeva
Dec 1, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Shanti G Patra, Totan Mondal
Aug 10, 2021·ACS Omega·Rafael IslasBernardo Zuniga-Gutierrez
Oct 16, 2019·Journal of the American Chemical Society·Ling Fung CheungLai-Sheng Wang
Feb 11, 2020·Journal of the American Chemical Society·Ling Fung CheungLai-Sheng Wang

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