R.S. Dewi, Y. Sastyarina, R.S. Janitra, A. Hardianto, M. Yusuf, A. Mutalib, H.H. Bahti, A. Anggraeni
In this work, based on the DFT approach, the electronic structural properties of dibutyl dithiophosphate (DBDTP) and its isomers (sec-butyl dithiophosphate and tert-butyl dithiophosphate) as extracants for the separation of rare earth elements at the DFT level B3LYP/6 - 31G(d) were predicted and also to ascertain the DBDTP ligand isomer’s conformation as well as their relative stability. Using the base function 6-31G*, the chemical reactivity was computed with the help of chemical hardness descriptors, electronic chemical potential and electrophilicity. It was found that sec.-BDTP has biggest energy gap, while tert.-BDTP exhibited the smallest energy gap. Thus, tert.-BDTP is the most chemically reactive and stable isomer, suggesting that the rare earth metal complexes with tert.-BDTP ligand is more stable. © 2022 Chemical Publishing Co.. All rights reserved.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, V Medan Estate, Jalan Willem Iskandar Pasar, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jalan Raya Bandung-Sumedang, Km. 21, Jatinangor, Sumedang, 45363, Indonesia; Faculty of Pharmacy, Universitas Mulawarman, Samarinda, Indonesia
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