Issue 5, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
18 Aug 2016
Accepted
13 Dec 2016
First published
13 Dec 2016
This article is Open Access
Creative Commons BY license

Chem. Commun., 2017,53, 925-928

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

A. A. Hoser, I. Sovago, A. Lanza and A. Ø. Madsen, Chem. Commun., 2017, 53, 925 DOI: 10.1039/C6CC06799A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements