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

10 Citationer (Scopus)
56 Downloads (Pure)

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
OriginalsprogEngelsk
TidsskriftChemical Communications
Vol/bind53
Udgave nummer5
Sider (fra-til)925-928
Antal sider4
ISSN1359-7345
DOI
StatusUdgivet - 2017

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