STUDI INTERAKSI ION Zr(IV) DAN Hf(IV) DENGAN ORGANOFOSFOR MENGGUNAKAN METODE DENSITY FUNCTIONAL THEORY (DFT); INTERACTION STUDY OF THE IONS Zr(IV) AND Hf(IV) WITH ORGANOPHOSPHORUS USING DENSITY FUNCTIONAL THEORY (DFT) METHOD

Mubarok, Faruq, Ria Armunanto

2015 | Skripsi | FMIPA UGM

The interaction study of ion Zr(VI) and Hf(IV) with organophosphorus using Densiti Functional Theory (DFT) has been carried out. DFT method was used to determine organophosphorus that could make strong interact with the metal Zr(IV) and Hf(IV), as well as determine the interaction energy from complex MCl4•2(H2O), MCl4•L(H2O), and MCl4•2L. Zirconium and Hafnium that has been studied were Zr and Hf in the form of tetravalent, bonded with 4 Cl- and interact with water or organophosphorus. The structure of organophosphorus compounds and the derivatives were optimized using DFT method with basis set of Lanl2dz ECP. The complex ion Zr (IV) and Hf (IV) with water or organophosphorus as ligands were optimized. The optimized structure was used to determine the interaction between the metal with water, the metal with organophosphorus and the metal with relationship between water and organophosphorus. The interaction energy obtained through the calculation of structural optimization results. The results of DFT method showed that the most stable complex was in the form of MCl4•2L with L is phosphine oxides. ZrCl4•2(O=PR'3) complex interaction energy was -8679.86 kJ / mol. The distance between the phosphine oxides with Zr metal was 2.03905 Å. The interact organophosphorus with ion Zr(IV) more stronger than with ion Hf(IV). Metal complexes ion Zr(IV) was more easily formed than ion Hf(IV).

Kata Kunci : ion Zr(IV); ion Hf(IV); Organophosphorus; Ligand interaction; DFT; Lanl2dz ECP