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Synthesis, Characterization, and Molecular Modelling of Bis(Aquo)Tris(Dibutyldithiophosphato) Gadolinium (III)

U. Pratomoa, A. Anggraenia, A. Muthaliba, U.M.S. Soedjanaatmadjaa, Yuheldab, I. Pinartia, A.T. Hidayata, H.H. Bahtia, ,
a Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University Jl. Raya Bandung-Sumedang Km 21, Jatinangor 45363, Sumedang, Indonesia
b Centre for Mineral and Coal Technology, Jl. Jenderal Sudirman, Bandung, Indonesia

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Characterization of the compound formed in the reaction between the ligand di-n-butyldithiophosphoric acid (DBDTP) and gadolinium(III) ion, and a prediction of the possible molecular structure of the synthesized compound, using molecular modelling have been carried out. Ultraviolet spectra of the resulted compound showed a bathochromic shift from 197.3 to 210.0 nm, due to the formation of Gd-S bonds. Infrared spectra of the compound showed absorptions at 1,494 and 1,394 cm-1, probably due to the in-plane vibration of Gd-S bonds. Mass spectra of the compound showed a peak at an m/z of 919.632, which corresponds to the calculated molecular mass of [Gd(DBDTP)3(H2O)2]. X-ray powder diffraction measurements showed that the compound had a hexagonal shape with the lattice parameters a = 9.97 and c = 9.09 Å. From the experimental results, including those of molecular modelling, it can be drawn a conclusion that the complex molecule consisted of one gadolinium atom, which bound three di-n-butyldithiophosphate and two water ligand molecules.

Keywords: dibutyldithiophosphoric acid; gadolinium; molecular structure; molecular modelling


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Peer-review under responsibility of Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University.

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