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- W2508034653 abstract "Extremely low rotational barriers for ethylenic C=C double bonds in the range 5–17 kcal/mol have been measured by low temperature 1H and 13C NMR spectroscopy and confirmed by calculations at the M06-2X level for 5-methylene-1,3-dioxane-4,6-diones (Meldrum's acid derivatives) and 4-methyleneisoxazol-5(4H)-ones. The barriers are ascribed to the push-pull (donor-acceptor) nature of the alkenes. A correlation between the calculated C=C bond lengths and the ratios of electron occupancies in the ethylenic π and π* orbitals (the π/π* quotient) constitutes a useful measure of the push-pull character." @default.
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- W2508034653 date "2016-09-19" @default.
- W2508034653 modified "2023-09-27" @default.
- W2508034653 title "Twisted C=C Double Bonds with Very Low Rotational Barriers in Dioxanediones and Isoxazolones Determined by Low-Temperature Dynamic NMR Spectroscopy and Computational Chemistry" @default.
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- W2508034653 doi "https://doi.org/10.1002/ejoc.201600931" @default.
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