A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K
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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
Originalsprog | Engelsk |
---|---|
Tidsskrift | Chemical Communications |
Vol/bind | 53 |
Udgave nummer | 5 |
Sider (fra-til) | 925-928 |
Antal sider | 4 |
ISSN | 1359-7345 |
DOI | |
Status | Udgivet - 2017 |
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