Molecular Structure of the Macrocyclic Copper(Ⅱ) Chelate with 6,7,13,14-Tetramethyl-3,10-dithio-l,2,4,5,8,9,11,12-oetaazatetradecatetraene-1,5,7,11 According to Quantum-Chemical DFT Calculations

摘要

The key parameters of the molecular structure of macrotetracyclic (AWMV)-coordinated chelate of Cu(Ⅱ) with 6,7,13,14-tetramethyl-3,10-dithio-l,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.