A theoretical investigation on structures of tripodal thiourea derivatives and their anion recognition |
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Authors: | Wandee Rakrai Nongnit Morakot Somchai Keawwangchai Chatthai Kaewtong Banchob Wanno Vithaya Ruangpornvisuti |
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Affiliation: | (1) Center of Excellence for Innovation in Chemistry and Department of Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham, 44150, Thailand;(2) Department of Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham, 44150, Thailand;(3) Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand; |
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Abstract: | The structural geometries of three tripodal thiourea receptors, i.e. 1,3,5-triethyl-2,4,6-tris[(N′-methylthioureido)methyl]benzene (1), tris[N′-methyl-N-(2-aminoethyl)thiourea]methane (2), tris[N′-methyl-N-(2-aminoethyl)thiourea]amine (3), and their complexes with F−, Cl−, Br−, I−, NO3 −, CO3 2−, SO4 2−, HSO4 −, PO4 3−, HPO4 2− and H2PO4 − were obtained using the density functional theory calculations. Electronic and thermodynamic properties of anion binding complexes of the receptors 1, 2 and 3 were investigated. Recognition abilities of all the receptors in terms of selectivity coefficients are reported. Intermolecular interactions in all the studied complexes occurring via multi-point hydrogen bonding were found. The receptors 1, 2 and 3 were found to be excellent selectivity for phosphate ion and their binding free energy for the phosphate ion are −292.57, −291.77 and −295.01 kcal/mol, respectively. |
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