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Strict Correlation of HOMO Topology and Magnetic Aromaticity Indices in d-Block Metalloaromatics
Michael Mauksch1, Svetlana B Tsogoeva2
1Department of Chemistry and Pharmacy, Institute of Theoretical Chemistry, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Computer Chemistry Center, Nägelsbachstrasse 25a, 91052, Erlangen, Germany.
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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