شماره ركورد كنفرانس :
3961
عنوان مقاله :
DFT STUDY ON THERMOCHEMISTRY OF COMPLEXATION IN [LA-SUBSTITUTED MALONAMIDES]+3 COMPLEXES
پديدآورندگان :
Shafie M m.shafie1989@gmail.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran , Hosseinnejad T tayebeh.hosseinnejad@alzahra.ac.ir Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran
كليدواژه :
Density functional theory , Lanthanum ion , Substituted malonamide ligands , Polarized continuum model , Thermochemical properties
عنوان كنفرانس :
سومين همايش ملي تكنولوژي هاي نوين در شيمي، پتروشيمي و نانو ايران
چكيده فارسي :
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 on thermodynamical 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.
