ESTUDO TEÓRICO POR DFT DAS PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO FÁRMACO DICLOFENACO LIVRE E COMO LIGANTE EM UM COMPLEXO DE COBRE (II)

Abstract

In the present work, the structural and electronic properties of the drug diclofenac were studied in free form and as a ligand in a copper (II) complex, using the DFT method in Gaussian16 software. It can be observed that the experimentally obtained and calculated structures of the ligand and the complex show good agreement with each other, as the absolute errors calculated for lengths and bond angles obtained were between 0.00 and 5.13%. The main bands observed in the infrared spectra allow us to observe the coordination occurs in a bidentate manner from the LDF ligand to the metal center, as there is a shift in the bands from 1227 cm-1 to 1358 cm-1. The energy of the HOMO and LUMO frontier orbitals allowed us to evaluate that the reactivity descriptors did not show major changes between ligand and coordination compound obtained. The theoretical transition spectra in the UV-Vis region show that the drug does not present absorptions in the visible region and after coordination, the compound formed absorbs with greater intensity at 583 nm, indicating that the compound formed is blue.