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pH Dependent Formation of Unprecedented Water¿Bromide Cluster in the Bromide Salts of PTP Assisted by Anion-pi Interactions: Synthesis, Structure, and DFT Study

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dc.contributor.author Prankrishna, Manna
dc.contributor.author Seth, Saikat Kumar
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Mitra, Monojit
dc.contributor.author Choudhury, Somnath Ray
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Mukhopadhyay, Subrata
dc.date.accessioned 2018-10-04T10:38:04Z
dc.identifier.uri http://hdl.handle.net/11201/147919
dc.description.abstract [eng] Two new terpyridine derivatives [PTPH3](Br)3· 3H2O (1) and [PTPH3](Br3)(Br)2·H2O (2), (PTP = 4′-(4- pyridyl)-2,2′:6′,2″-terpyridine) were synthesized and characterized by single crystal X-ray diffraction analyses. In 1, intricate combination of anion···π/π−π/π···anion interactions generates the supramolecular network while 2 exhibits a combination of two different anion···π/ π−π/π···anion and anion···π···anion assemblies. As anticipated, both of them are interlinked through hydrogen bonds affording molecular networks, but surprisingly, 1 shows hydrate aggregation and interactions with anions to generate water−bromide cluster blends in the solid lattices. A search of the crystal structure database (CSD) yielded only eight hits presenting an infinite tape in the solid state structure formed by bromide anions and water molecules, none of which had similar distribution of bromide and water as observed in 1. Interestingly, in compound 1, the bromide anion is involved in the formation of anion−water cluster and also engaged in anion···π interactions, thus generating a unique cluster of water−anion/anion···π/π−π/π···anion/anion−water cluster network. The different networks have been investigated by means of DFT calculations and the interactions characterized using the Bader's theory of "atoms-in-molecules.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/cg401615r
dc.relation.ispartof Crystal Growth & Design, 2014, vol. 14, p. 747-755
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title pH Dependent Formation of Unprecedented Water¿Bromide Cluster in the Bromide Salts of PTP Assisted by Anion-pi Interactions: Synthesis, Structure, and DFT Study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-04T10:38:04Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/cg401615r


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