Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone. (15th May 2013)

• Record Type: Journal Article
• Authors: Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.
• Is Part Of: Journal of applied crystallography. Volume 46:Part 3(2013:Jun.)
• Page Start: 656
• Page End: 662
• Publication Date: 2013-05-15
• Subjects: density functional theory -- molecular dynamics simulations -- α‐benzophenone -- parameter prediction; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S0021889813006225
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : 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.