Publicación: Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography
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2018-05-28
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info:eu-repo/semantics/openAccess
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Wiley
Resumen
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 phe-
nyl 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.
Descripción
Dedicated to our friend Professor Hans-Heinrich Limbach on the occasion of his 75th anniversary.
Categorías UNESCO
Palabras clave
benzimidazoles, DSSNMR, flip‐flop mechanism, phenyl rotations, VT‐SSNMR
Citación
Carla I. Nieto, Pilar Cabildo, M. Ángeles García, Rosa M. Claramunt, José Elguero, Ibon Alkorta; (2018) Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography. Magnetic Resonance in Chemistry, 56 (11) p. 1083-1088; https://doi.org/10.1002/mrc.4754
Centro
Facultades y escuelas::Facultad de Ciencias
Departamento
Química Orgánica y Bio-Orgánica