• Metallaaromaticity - a protean world 

      Cuyacot, Ben Joseph R.; Badri, Zahra; Ghosh, Abhik; Foroutan-Nejad, Cina (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-11-01)
      The nature of magnetically induced current densities (MICD) of metallabenzenes and related compounds has been examined with relativistic DFT calculations to assess the magnetic aromaticity of the molecules. The origin of the total MICD has been analyzed in terms of individual molecular orbital (MO) contributions. Our study reveals that the s-framework of the molecules always makes a diamagnetic ...