Details

Autor(en) / Beteiligte

• Reilly, Anthony M.
• Wann, Derek A.
• Gutmann, Matthias J.
• Jura, Marek
• Morrison, Carole A.
• Rankin, David W. H.

Titel

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

Ist Teil von

• Journal of applied crystallography, 2013-06, Vol.46 (3), p.656-662

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

Erscheinungsjahr

2013

Link zum Volltext

Quelle

Wiley Blackwell Single Titles

Beschreibungen/Notizen

• The benefits of combining experimental and computational methods have been demonstrated by a study of the dynamics and solid‐state structure of α‐benzophenone. Dispersion‐corrected and ‐uncorrected density functional theory molecular dynamics simulations were used to obtain displacement parameters, with the dispersion‐corrected simulations showing good agreement with the experimental neutron and X‐ray diffraction values. At 70 K, quantum‐nuclear effects resulted in poor values for the hydrogen atoms, but the heavy‐atom values still show excellent agreement, suggesting that molecular dynamics simulations can be a useful tool for determining displacement parameters where experimental data are poor or limited.