Molecular structure of the macrocyclic copper(II) chelate with 6,7,13,14-tetramethyl-3,10-dithio-1,2,4,5,8,9,11,12-octaazatetradecatetraene-1,5,7,11 according to quantum-chemical DFT calculations

The key parameters of the molecular structure of macrotetracyclic (NNNN)-coordinated chelate of Cu(II) with 6,7,13,14-tetramethyl-3,10-dithio-1,2,4,5,8,9,11,12-octaazatetradecatetraene-1,5,7,11 have been calculated by means of the DFT-based B3LYP6-31G(d) method in GAUSSIAN-09 software. The complex may be formed via self-assembly of Cu(II), thiocarbohydrazide, and diacetyl in the gelatin-immobilized matrix implants. The bond lengths, bond angles, and torsion angles are presented; it has been shown that the metal chelate and the chelating ligand are almost planar.