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

doi:10.1039/c6cc06799a

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

Department of Chemistry

10 Citations (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

Original language	English
Journal	Chemical Communications
Volume	53
Issue number	5
Pages (from-to)	925-928
Number of pages	4
ISSN	1359-7345
DOIs	https://doi.org/10.1039/c6cc06799a
Publication status	Published - 2017

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10.1039/c6cc06799aLicence: CC BY

c6cc06799aLicence: CC BY

Cite this

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title = "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",

author = "Hoser, {Anna Agnieszka} and Ioana Sovago and A. Lanzac and Madsen, {Anders {\O}stergaard}",

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T2 - the gallic acid monohydrate system - surprises at 10 K

AU - Hoser, Anna Agnieszka

AU - Sovago, Ioana

AU - Lanzac, A.

AU - Madsen, Anders Østergaard

PY - 2017

Y1 - 2017

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AB - 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

U2 - 10.1039/c6cc06799a

DO - 10.1039/c6cc06799a

M3 - Journal article

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SN - 1359-7345

VL - 53

SP - 925

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JO - Chemical Communications

JF - Chemical Communications

IS - 5

ER -