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Title: Carbon‐13 chemical shift tensor measurements for nitrogen‐dense compounds
Abstract

This paper reports the principal values of the13C chemical shift tensors for five nitrogen‐dense compounds (i.e., cytosine, uracil, imidazole, guanidine hydrochloride, and aminoguanidine hydrochloride). Although these are all fundamentally important compounds, the majority do not have13C chemical shift tensors reported in the literature. The chemical shift tensors are obtained from1H→13C cross‐polarization magic‐angle spinning (CP/MAS) experiments that were conducted at a high field of 18.8 T to suppress the effects of14N‐13C residual dipolar coupling. Quantum chemical calculations using density functional theory are used to obtain the13C magnetic shielding tensors for these compounds. The best agreement with experiment arises from calculations using the hybrid functional PBE0 or the double‐hybrid functional PBE0‐DH, along with the triple‐zeta basis sets TZ2P or pc‐3, respectively, and intermolecular effects modeled using large clusters of molecules with electrostatic embedding through the COSMO approach. These measurements are part of an ongoing effort to expand the catalog of accurate13C chemical shift tensor measurements, with the aim of creating a database that may be useful for benchmarking the accuracy of quantum chemical calculations, developing nuclear magnetic resonance (NMR) crystallography protocols, or aiding in applications involving machine learning or data mining. This work was conducted at the National High Magnetic Field Laboratory as part of a 2‐week school for introducing undergraduate students to practical laboratory experience that will prepare them for scientific careers or postgraduate studies.

 
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Award ID(s):
1950585 1726824
NSF-PAR ID:
10488826
Author(s) / Creator(s):
; ; ; ; ; ;
Publisher / Repository:
Wiley
Date Published:
Journal Name:
Magnetic Resonance in Chemistry
ISSN:
0749-1581
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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