No abstract

In this study, the conformational analysis of the ML2 complexes of new thiosemicarbazone reagents with metal cations Cd2+, Ni2+, Cu2+, Hg2+, Pb2+, Mn2+ and Zn2+ is to find the conformations with the most suitable energy of the whole molecular system. The search method incorporates MM+ and PM3 calculations with Monte Carlo techniques using the Metropolis algorithm in terms of T = 298K to 473K. The initial selection conformation was done randomly after 15 repeatable conformations and 30 conformations rejected. The conformations are chosen to change by changing the torsional-dihedral angle at the position of the metal cation associated with the donor atoms N and S of thiosemicarbazone reagents. The search method is performed by random changes of the dihedral angles to create new structures and then minimize the energy for each of these angles using molecular mechanics. The unique low energy suitability is stored while high or duplicate energy structures are discarded.