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• W2770296671 abstract "New benzothiazole derivatives and their transition metal coordination compounds were synthesized and structurally characterized. The participation of weak interactions, as H-bonding, π-stacking, O → S, N → S and S lone pair···π, on the stabilization of their supramolecular assemble was analyzed. The bis-benzothiazole (ebbtz) derivative was obtained from the reaction of benzothiazole-2-carboxaldehyde and ethylenediamine. When reacting this ligand with copper(II) chloride, an electrophilic addition of methanol, as a methoxy group, gave place to the amino ether derivative on the coordination compound [Cu(MeO-ebbtz)Cl]Cl·4H2O. The supramolecular arrangement of this compound is stabilized by H-bonding, O → S, N → S, lp(S)···π and π-stacking interactions. Whereas, from the reaction in situ of benzothiazole-2-carboxaldehyde, ethylenediamine and copper(II) bromide, the polymeric [Cu2(µ-Br)3(ebtz)Br]n compound was obtained. In this compound, the copper(II) atoms present two different geometries, tetrahedral and octahedral, where a 3D assembly is driven by lp(S)···π and π···π stacking. Two isostructural [M(H2O)2(CH3OH)4]·2(prbtz) (M = CoII and NiII) compounds and a polymeric sodium complex were obtained with 3-(benzothiazol-2-ylthio)-1-propanesulfonate (prbtz). In the [Na2(prbtz)2(H2O)2µ-(H2O)]n polymer, the prbtz− is bound to the metal ion in a bent conformation, presenting a supramolecular arrangement stabilized by H-bonding, N → S, T-shape and lp(S)···π interactions. On the other hand, in the [M(H2O)2(CH3OH)4]·2(prbtz) compounds, prbtz− co-crystallized, presenting an extended conformation, mainly with lp(S)···π interactions. Additionally, theoretical calculations on the association between two ebbtz molecules, were performed. The results indicate that these molecules have a binding energy of 79.49 kJ/mol promoted by lp(S)···π and π···π stacking interactions, taking place at the frontier LUMO and HOMO molecular orbitals." @default.
• W2770296671 created "2017-12-04" @default.
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• W2770296671 date "2018-02-01" @default.
• W2770296671 modified "2023-10-10" @default.
• W2770296671 title "The role of weak interactions in self-assembly of supramolecular associations of benzothiazole derivatives and their coordination compounds" @default.
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• W2770296671 doi "https://doi.org/10.1016/j.ica.2017.10.012" @default.
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