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    Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4] 4– and {[Cl(H2O)]–}∞ (2021)

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    Polymerisation of chloride hydrate revision.pdf (1.785Mb)
    Type of Content
    Journal Article
    UC Permalink
    https://hdl.handle.net/10092/105231
    
    Publisher's DOI/URI
    http://doi.org/10.1002/cplu.202100342
    
    Publisher
    Wiley
    ISSN
    2192-6506
    Language
    eng
    Collections
    • Science: Journal Articles [1177]
    Authors
    Senthooran, Rathiga
    Curnow, Owen cc
    Crittenden, Deborah cc
    show all
    Abstract

    A discrete tetrachloride tetrahydrate cluster, [Cl4(H2O)4]4−, was obtained with a partially-fluorinated triaminocyclopropenium cation, [C3(N(CH2CF3)2)(NEt2)(NPr2)]+. The cluster consists of a [Cl2(H2O)2]2− square with each Cl− coordinated by another H2O bridged to another Cl−. A 1D polymer of chloride monohydrate, {[Cl(H2O)]−}∞, was obtained with [C3(N(CH2CF3)2)2(NBuMe)]+. The tetrameric and polymeric structures were found to be computationally-unstable in the gas phase which indicates that an encapsulated environment is essential for their isolation. DFT and DFTB calculations were carried out on gas-phase [Cl4(H2O)4]4− to assist the infrared assignments. Anharmonically-corrected B3LYP transition frequencies were in close agreement with experiment, but DFTB models were only appropriate for qualitative interpretation. Solid-state DFTB calculations allowed the vibrational modes to be assigned. The results found are consistent with “discrete” chloride hydrates.

    Citation
    Senthooran R, Curnow OJ, Crittenden DL (2021). Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4] 4– and {[Cl(H2O)]–}∞. ChemPlusChem. 86(9). 1297-1306.
    This citation is automatically generated and may be unreliable. Use as a guide only.
    Keywords
    X-ray diffraction; chloride; hydrate; infrared; solvate
    ANZSRC Fields of Research
    34 - Chemical sciences::3402 - Inorganic chemistry::340202 - Crystallography
    34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometry
    34 - Chemical sciences::3403 - Macromolecular and materials chemistry::340306 - Polymerisation mechanisms
    34 - Chemical sciences::3402 - Inorganic chemistry::340208 - Non-metal chemistry
    Rights
    All rights reserved unless otherwise stated
    http://hdl.handle.net/10092/17651

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      Ferreras M; Abdelbassit, Mohammed; Curnow, Owen; Crittenden, Deborah (Wiley, 2020)
      A discrete dichloride tetrahydrate cluster, [Cl2(H2O)4]2−, was obtained as a salt of the bis(diphenylamino)diethylamino cyclopropenium cation [C3(NPh2)2(NEt2)]+ and characterized by single-crystal X-ray diffraction and ...
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      Brenner T; Weiss R; Ferreras M; Senthooran, Rathiga; Curnow, Owen; Crittenden, Deborah (Wiley, 2020)
      A series of three discrete dichloride dihydrates [Cl2(H2O)2]2− have been isolated with different triaminocyclopropenium (TAC) cations and with different crystallographic symmetries. The cluster exhibits D2h symmetry with ...
    • Are "bright-state" models appropriate for analyzing fermi-coupled bands in molecular vibrational spectra? 

      Curnow, Owen; Crittenden, Deborah (American Chemical Society (ACS), 2021)
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