Direct Evidence for Synchronicity between Rotation along Cα−C′ and Pyramidalization of C′ in Amides.

Autor:	Banerjee, Shreya, Gupta, Sunil K., Prabhakaran, Erode N.
Předmět:	COINCIDENCE AMIDES ACTIVATION energy ISOMERISM ROTATIONAL motion
Zdroj:	ChemistrySelect; 5/5/2023, Vol. 8 Issue 17, p1-4, 4p
Abstrakt:	In amides, the presence of sinusoidal synchronicity between rotational motion along Cα−C′ σ‐bond (τ rotation) and the concomitant pyramidalization of C′ (θ) is evidenced for the first time in solution. Temperature‐dependent 1H NMR and DFT simulations on suitable amide models (iBui−−Proi−Xaai+1−OMe; iBu is isobutyryl) reveal the perturbation in synchronicity when τ‐rotation is 'locked' with interactions, resulting in a strain on the amide bond, which influences a decrease in energy barrier for the amide bond cis/trans isomerism by ∼1.68 kcal/mol. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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