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

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dc.contributor.authorSenthooran, Rathiga
dc.contributor.authorCurnow, Owen
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-15T02:44:55Z
dc.date.available2023-03-15T02:44:55Z
dc.date.issued2021en
dc.date.updated2023-02-13T01:20:16Z
dc.description.abstractA 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.en
dc.identifier.citationSenthooran 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.en
dc.identifier.doihttp://doi.org/10.1002/cplu.202100342
dc.identifier.issn2192-6506
dc.identifier.urihttps://hdl.handle.net/10092/105231
dc.languageeng
dc.language.isoenen
dc.publisherWileyen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectX-ray diffractionen
dc.subjectchlorideen
dc.subjecthydrateen
dc.subjectinfrareden
dc.subjectsolvateen
dc.subject.anzsrc03 Chemical Sciencesen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3402 - Inorganic chemistry::340202 - Crystallographyen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3403 - Macromolecular and materials chemistry::340306 - Polymerisation mechanismsen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3402 - Inorganic chemistry::340208 - Non-metal chemistryen
dc.titleDiscrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4] 4– and {[Cl(H2O)]–}∞en
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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