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Updated: Feb 10, 2026

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering
Published on: July 6, 2019
Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography
Carla I Nieto1, Pilar Cabildo1, M Ángeles García1
1Dpto. de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Madrid, Spain.
Abstract:
The X-ray crystal structure of 2-benzyl-1H-benzimidazole, 2BnBzIm, was determined at 293 K showing no dynamic phenomena (disorder) of any class. On the other hand, some 13 C NMR signals were absent in the CPMAS spectrum (100 MHz, 300 K). We decided to carry out variable-temperature SSNMR and discovered that the missing signals are ortho and meta carbons of the phenyl ring of the benzyl group. Line-shape analysis and the Eyring equation were used to determine the barrier, which was compared with the calculated DFT for the gas phase that it is much lower.
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