DFT studies of copper complexes with biphenyldiimino dithioether II. Mechanical strain

The geometries of tetrahedral and square-planar Cu(bite)q complexes, q = +1 or +2, and of the free bite ligand, bite = tetrabenz[a,e,g,k]-15,18-dithia-9,24-diaza-cyclohexadeca-9,23-diene, have been optimized using the DFT method. The reorganization and strain energy values are evaluated.