TY  - JOUR
A1  - Li, Xiaozhou
A1  - Tapmeyer, Lukas
A1  - Bolte, Michael
A1  - Streek, Jacco van de
T1  - Crystallographic and dynamic aspects of solid‐state NMR calibration compounds : towards ab initio NMR crystallography
T2  - ChemPhysChem
N2  - The excellent results of dispersion‐corrected density functional theory (DFT‐D) calculations for static systems have been well established over the past decade. The introduction of dynamics into DFT‐D calculations is a target, especially for the field of molecular NMR crystallography. Four 13C ss‐NMR calibration compounds are investigated by single‐crystal X‐ray diffraction, molecular dynamics and DFT‐D calculations. The crystal structure of 3‐methylglutaric acid is reported. The rotator phases of adamantane and hexamethylbenzene at room temperature are successfully reproduced in the molecular dynamics simulations. The calculated 13C chemical shifts of these compounds are in excellent agreement with experiment, with a root‐mean‐square deviation of 2.0 ppm. It is confirmed that a combination of classical molecular dynamics and DFT‐D chemical shift calculation improves the accuracy of calculated chemical shifts.
KW  - density functional calculations
KW  - molecular dynamics
KW  - NMR crystallography
KW  - solid-state NMR spectroscopy
KW  - X-ray diffraction
Y1  - 2016
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/50808
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-508087
SN  - 1439-7641
SN  - 1439-4235
N1  - This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
VL  - 17
IS  - 16
SP  - 2496
EP  - 2502
PB  - Wiley-VCH Verl.
CY  - Weinheim
ER  -