Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations

Dračínský, Martin; Bour, Petr; Hodgkinson, Paul

doi:10.1021/acs.jctc.5b01131

Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations

Dračínský, Martin; Bour, Petr; Hodgkinson, Paul

Authors

Martin Dračínský

Petr Bour

Professor Paul Hodgkinson paul.hodgkinson@durham.ac.uk
Professor

Abstract

The influence of temperature on NMR chemical shifts and quadrupolar couplings in model molecular organic solids is explored using path integral molecular dynamics (PIMD) and density functional theory (DFT) calculations of shielding and electric field gradient (EFG) tensors. An approach based on convoluting calculated shielding or EFG tensor components with probability distributions of selected bond distances and valence angles obtained from DFT-PIMD simulations at several temperatures is used to calculate the temperature effects. The probability distributions obtained from the quantum PIMD simulations, which includes nuclear quantum effects, are significantly broader and less temperature dependent than those obtained with conventional DFT molecular dynamics or with 1D scans through the potential energy surface. Predicted NMR observables for the model systems were in excellent agreement with experimental data.

Citation

Dračínský, M., Bour, P., & Hodgkinson, P. (2016). Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 12(3), 968-973. https://doi.org/10.1021/acs.jctc.5b01131

Journal Article Type	Article
Acceptance Date	Feb 8, 2016
Online Publication Date	Feb 8, 2016
Publication Date	Mar 8, 2016
Deposit Date	Mar 21, 2016
Publicly Available Date	Feb 8, 2017
Journal	Journal of Chemical Theory and Computation
Print ISSN	1549-9618
Electronic ISSN	1549-9626
Publisher	American Chemical Society
Peer Reviewed	Peer Reviewed
Volume	12
Issue	3
Pages	968-973
DOI	https://doi.org/10.1021/acs.jctc.5b01131

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jctc.5b01131.