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Structural insights into the polymorphism of bismuth(III) di-n-butyldithiocarbamate by X-ray diffraction, solid-state (13C/15N) CP-MAS NMR and DFT calculations
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering. NMR Research Unit, University of Oulu.
Department of Chemical Sciences, Tezpur University.
Laboratory of Inorganic Chemistry, University of Oulu.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
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2017 (English)In: Polyhedron, ISSN 0277-5387, E-ISSN 1873-3719, Vol. 129, 123-132 p.Article in journal (Refereed) Published
Abstract [en]

Two crystalline polymorphs of a binuclear tris(di-n-butyldithiocarbamato)bismuth(III) complex, I and II, with an empirical formula of [Bi{S2CN(n-C4H9)2}3] were synthesised and characterised by X-ray diffraction (XRD), solid-state NMR and density functional theory (DFT) calculations. At the supramolecular level, these mononuclear molecular units interact in pairs via secondary Bi⋯S bonds, yielding binuclear formations of [Bi2{S2CN(n-C4H9)2}6]. The polymorph I () contains two isomeric non-centrosymmetric binuclear molecules of [Bi2{S2CN(n-C4H9)2}6], which are related to each other as conformers, therefore having four structurally inequivalent bismuth atoms and twelve inequivalent dithiocarbamate ligands. In contrast, the structurally simpler polymorph II (P21/n) exists as a single molecular form of the corresponding centrosymmetric binuclear formation, comprising two structurally equivalent bismuth atoms and three structurally different dithiocarbamate groups. The polymorphs I and II were found to be interconvertible by altering the solvent system during the recrystallisation process. Sun et al. (2012) has reported a crystalline form of the title compound which resembles, but is not identical with, polymorph II. Experimental solid-state 13C and 15N cross-polarisation (CP) magic-angle-spinning (MAS) NMR spectra of both polymorphs I and II were in accord with the direct structural data on these complexes. Assignments of the resonance lines in the solid-state 13C and 15N NMR spectra were assisted by chemical shift calculations of the crystals using periodic DFT.

Place, publisher, year, edition, pages
2017. Vol. 129, 123-132 p.
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Physical Chemistry
Research subject
Chemistry of Interfaces
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URN: urn:nbn:se:ltu:diva-62688DOI: 10.1016/j.poly.2017.03.018ScopusID: 2-s2.0-85017200488OAI: oai:DiVA.org:ltu-62688DiVA: diva2:1084688
Note

Validerad; 2017; Nivå 2; 2017-04-12 (rokbeg)

Available from: 2017-03-27 Created: 2017-03-27 Last updated: 2017-04-21Bibliographically approved

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