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• W2067685345 abstract "At room temperature and below, the proton NMR spectrum of N-(trideuteriomethyl)-2-cyanoaziridine consists of two superimposed ABC patterns assignable to two N-invertomers; a single time-averaged ABC pattern is observed at 158.9°C. The static parameters extracted from the spectra in the temperature range from –40.3 to 23.2°C and from the high-temperature spectrum permit the calculation of the thermodynamic quantities ΔH0 = −475±20 cal mol−1 (−1.987 ± 0.084 kJ mol−1) and ΔS0 = 0.43±0.08 cal mol−1 K−1 (1.80±0.33 J mol−1 K−1) for the cis ⇌ trans equilibrium. Bandshape analysis of the spectra broadened by non-mutual three-spin exchange in the temperature range from 39.4–137.8°C yields the activation parameters ΔHtc≠ = 17.52±0.18 kcal mol−1 (73.30±0.75 kJ mol−1), ΔStc≠ = −2.08±0.50 cal mol−1 K−1 (−8.70±2.09 J mol−1 K−1) and ΔGtc≠ (300 K) = 18.14±0.03 kcal mol−1 (75.90±0.13 kJ mol−1) for the trans → cis isomerization. An attempt is made to rationalize the observed entropy data in terms of the principles of statistical thermodynamics." @default.
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• W2067685345 date "1978-04-01" @default.
• W2067685345 modified "2023-09-27" @default.
• W2067685345 title "Dynamic proton magnetic resonance studies on complex spin systems. Non-mutual three-spin exchange inN-(trideuteriomethyl)-2-cyanoaziridine" @default.
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• W2067685345 doi "https://doi.org/10.1002/mrc.1270110404" @default.
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