Examinando por Autor "Cabildo, Pilar"

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    Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography
    (Wiley, 2018-05-28) Nieto Gómez, Carla Isabel; Cabildo, Pilar; García, María Ángeles; Claramunt, Rosa María; José Elguero; Alkorta, Ibon
    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.