Computational bases study for complexes containing Cd (II) and biological evaluation in silico

Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With technological evolution of last decades, software was created with aim studying, investigating and understanding chemical processes at molecular level experimental studies. This promoted research agility reduced costs laboratory work. In this work, 5 different sets computational bases were studied: STO-3G, LAN2DZ, SDD, 3-21G DGDZVP, using GaussView Gaussian 09w DFT B3LYP functional hybrid method. The distance angle parameters di-u-chloro-bis complex [chlorine (4,7-dimethyl-1,10-phenanthroline) cadmium (II)] obtained. RMSD values obtained for each observed. Molecular docking test performed base, verify which one had better parameters. It noted study set SDD presented best results tests, being classified as most suitable studies structures containing element its composition.