Stereodynamics of bond rotation in tertiary 1-naphthoic acid amides: a computational study |
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| Authors: | Campomanes Pablo Menéndez M Isabel López Ramón Sordo Tomás L |
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| Affiliation: | Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, C/Julián Clavería 8, 33006 Oviedo, Principado de Asturias, Spain. |
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| Abstract: | Computations sho that independent N-CO rotation is not possible in N,N-diethyl-1-naphthamide, and that the coalescence signal corresponding to methyl equivalence observed in the VT NMR spectrum of this system is caused by a complex process whose rate-determining step implies concerted N-CO, Ar-CO, and ethyl rotations. The calculated Gibbs energy barriers for these processes in solution are in good agreement with the experimental values. |
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| Keywords: | density functional calculations stereodynamics naphthamides Ar?CO rotation N?CO rotation |
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