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Strict Correlation of HOMO Topology and Magnetic Aromaticity Indices in d‐Block Metalloaromatics
Author(s) -
Mauksch Michael,
Tsogoeva Svetlana B.
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201802270
Subject(s) - aromaticity , block (permutation group theory) , topology (electrical circuits) , correlation , mathematics , physics , combinatorics , geometry , quantum mechanics , molecule
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.