Structural changes associated with the phase transition in t-butyl cyanide

J C Frost, Alan J. Leadbetter, Richard C. Ward, Robert M. Richardson

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12 Citations (Scopus)


The structure of the low-temperature phase of t-[2H9]butyl cyanide [(CD3)3CCN] has been determined and refined as a function of temperature between 5 and 232 K (Ttr = 233 K) using powder diffraction data. Although the structure may be refined using a fully ordered model, arguments are given to support an alternative and equally successful refinement involving the onset of disorder similar to that already established in the high-temperature phase. The order parameter is then determined from the unit-cell angle ß and its temperature dependence is in reasonable accord with simple mean field behaviour with Tc = 245 K; the transition is shown to be of the order-disorder type. No structural changes have been found near the previously reported transition at 213 K.

Original languageEnglish
Pages (from-to)1009-1023
Number of pages15
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Issue number7
Publication statusPublished - 1982


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