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Strict Correlation of HOMO Topology and Magnetic Aromaticity Indices in d-Block Metalloaromatics.
Chemistry : a European Journal 2018 May 17
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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