SHADE3 server: a streamlined approach to estimate H‐atom anisotropic displacement parameters using periodic ab initio calculations or experimental information. (1st December 2014)

• Record Type: Journal Article
• Authors: Madsen, Anders Østergaard; Hoser, Anna A.
• Is Part Of: Journal of applied crystallography. Volume 47:Part 6(2014:Dec.)
• Page Start: 2100
• Page End: 2104
• Publication Date: 2014-12-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576714022973
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>A major update of the <ext-link ext-link-type="uri" xlink:href="http://shade.ki.ku.dk" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink">SHADE server</ext-link> (<ext-link ext-link-type="uri" xlink:href="http://shade.ki.ku.dk" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink">http://shade.ki.ku.dk</ext-link>) is presented. In addition to all of the previous options for estimating H‐atom anisotropic displacement parameters (ADPs) that were offered by <italic>SHADE2</italic>, the newest version offers two new methods. The first method combines the original translation–libration–screw analysis with input from periodic <italic>ab initio</italic> calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the <italic>ab initio</italic> calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the <italic>ab initio</italic> calculations become crucial.</p> </abstract>