A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K

Anna Agnieszka Hoser, Ioana Sovago, A. Lanzac, Anders Østergaard Madsen

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Abstract

The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure
Original languageEnglish
JournalChemical Communications
Volume53
Issue number5
Pages (from-to)925-928
Number of pages4
ISSN1359-7345
DOIs
Publication statusPublished - 2017

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