How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate.

Author(s) Szeleszczuk, Ł.; Pisklak, D.M.; Zielińska-Pisklak, M.
Journal J Comput Chem
Date Published 2019 Mar 05
Abstract

Lead nitrate is an inorganic salt, commonly used for the accurate temperature determination in the solid state NMR spectroscopy, due to the strong temperature dependence of the Pb chemical shift. As the reason for this phenomenon remained unknown, the main purpose of this study was to explain this temperature dependence at the molecular level. To achieve this, combined CASTEP geometry optimization, quantum molecular dynamics at chosen temperatures and GIPAW NMR computations were performed. Due to the previous literature reports on inaccuracy in the calculation of Pb NMR parameters using GIPAW, a large emphasis was put on the optimization of computational method. The application of quantum molecular dynamics provided the simulation of the temperature-dependent vibrational motions and enabled to accurately compute the changes in the value of Pb δ resulting from them. © 2018 Wiley Periodicals, Inc.

DOI 10.1002/jcc.25766
ISSN 1096-987X
Citation Szeleszczuk Ł, Pisklak DM, Zielińska-Pisklak M. How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate. J Comput Chem. 2019;40(6):811-819.

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