Crystallographic and dynamic aspects of solid‐state NMR calibration compounds : towards ab initio NMR crystallography

  • 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.
Author:Xiaozhou Li, Lukas Tapmeyer, Michael BolteORCiD, Jacco van de Streek
Pubmed Id:
Parent Title (English):ChemPhysChem
Publisher:Wiley-VCH Verl.
Place of publication:Weinheim
Document Type:Article
Year of Completion:2016
Date of first Publication:2016/06/08
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2019/07/22
Tag:NMR crystallography; X-ray diffraction; density functional calculations; molecular dynamics; solid-state NMR spectroscopy
Page Number:7
First Page:2496
Last Page:2502
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.
Institutes:Biochemie, Chemie und Pharmazie / Biochemie und Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Licence (German):License LogoCreative Commons - Namensnennung-Nicht kommerziell - Keine Bearbeitung 4.0