DFT STUDY ON THERMOCHEMISTRY OF COMPLEXATION IN [LA-SUBSTITUTED MALONAMIDES]+3 COMPLEXES

In the present study, we have mainly investigated the structural and thermochemical aspects of complexation between La+3 with tetrapropyl malonamide (TPMA), cyclic malonamide (cycMA) and methoxy substituted tetrapropyl malonamide (methoMA) ligands via density functional theory (DFT) methods. Then, the inclusion of solvent effect onthermodynamical properties of complexation has been evaluated via polarized continuum model (PCM) calculations. In this context, enthalpy and Gibbs free energy changes have been determined in the presence of two solvents, nitrobenzene and t-butylbenzene. Our obtained results demonstrated that using t-butylbenzen as solvent is more favourable thermodynamically than nitrobenzene that confirms the previously observed experiments.

کلیدواژه ها:

Density functional theory ، Lanthanum ion ، Substituted malonamide ligands ، Polarized continuum model ، Thermochemical properties