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Stereodynamics of bond rotation in tertiary 1-naphthoic acid amides: A computational study

✍ Scribed by Pablo Campomanes; M. Isabel Menéndez; Ramón López; Tomás L. Sordo

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
300 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 365–373, 2005

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