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

TY - JOUR

T1 - Predicting anisotropic displacement parameters using molecular dynamics

T2 - density functional theory plus dispersion modelling of thermal motion in benzophenone

AU - Reilly, A.M.

AU - Wann, D.A.

AU - Gutmann, M.J.

AU - Jura, M.

AU - Morrison, C.A.

AU - Rankin, D.W.H.

PY - 2013/6

Y1 - 2013/6

N2 - 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.

AB - 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.

KW - α-benzophenone

KW - density functional theory

KW - molecular dynamics simulations

KW - parameter prediction

KW - Anisotropic displacement parameters

KW - Dispersion Modelling

KW - Displacement parameters

KW - Experimental datum

KW - Hydrogen atoms

KW - Molecular dynamics simulations

KW - Parameter prediction

KW - Solid-state structures

KW - Atoms

KW - Density functional theory

KW - Dispersions

KW - X ray diffraction

KW - Molecular dynamics

U2 - 10.1107/S0021889813006225

DO - 10.1107/S0021889813006225

M3 - Article

SN - 0021-8898

VL - 46

SP - 656

EP - 662

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 3

ER -