Forskning ved Københavns Universitet - Københavns Universitet

Forside

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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Dokumenter

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

Antal downloads er baseret på statistik fra Google Scholar og www.ku.dk


Ingen data tilgængelig

ID: 176366803