DFT analysis of molecular structure of 14-membered tetraaza-, dioxotetraaza-, and hexaazamacroheterocyclic ligands and their metal complexes

详细

The structure of 14-membered macrocyclic chelants 1,4,8,11-tetraazacyclotetradecane-2,3,9,10-tetrathione, 1,3,6,8,10,13-hexaazacyclotetradecane-4,5,11,12-tetrathione, and 1,8-dioxa-3,6,10,13-tetraaza-cyclotetradecane- 4,5,11,12-tetrathione as well as their complexes with M(II) metals (M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) has been simulated using OPBE/TZVP density functional method.