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

Chemical Communications Pub Date: 2016-12-13 DOI: 10.1039/C6CC06799A

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.

Graphical abstract: A crystal structure prediction enigma solved: the gallic acid monohydrate system – surprises at 10 K
Recommended Literature