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

Carole Morrison, A. M. Reilly, Derek Wann, M. J. Gutmann, M. Jura, David Rankin

Research output: Contribution to journalArticlepeer-review

Abstract

The benefits of combining experimental and computational methods have been
demonstrated by a study of the dynamics and solid-state structure of alpha-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.
Original languageEnglish
Pages (from-to)656-662
Number of pages7
JournalJournal of Applied Crystallography
Volume46
Issue numberPart 3
DOIs
Publication statusPublished - Jun 2013

Fingerprint Dive into the research topics of 'Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone'. Together they form a unique fingerprint.

Cite this