Abstract The molecular structure of 1,2-diethyldiaziridine was studied by gas-phase electron diffraction (GED) and quantum chemical calculations. Best fitting to GED experiment scattering intensities was obtained for three conformer model. The experimental structural parameters of most abundant conformer of 1,2-diethyldiaziridine are following (rh1 bond lengths in A, bond angles in degrees with 3σ in parentheses): r(N Ccycl), 1.446(4); r(N N), 1.492(5); r(C C), 1.528(3); r(N Cacycl), 1.459(6); ∠NCC, 112.3(11); ∠CNC, 114.7(6). The gas phase standard enthalpy of formation of 1,2-diethyldiaziridine was calculated using Gaussian-4 theory, giving the value of 148.3 ± 3.3 kJ/mol. 1H and 13C NMR spectra obtained in CDCl3 solution were compared with DFT predictions.

中文翻译：

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通过量子化学计算支持的气体电子衍射研究 1,2-二乙基二氮丙啶的分子结构

摘要 通过气相电子衍射(GED)和量子化学计算研究了1,2-二乙基二氮丙啶的分子结构。对于三个构象异构体模型，获得了对 GED 实验散射强度的最佳拟合。1,2-二乙基二氮丙啶最丰富的构象异构体的实验结构参数如下（A中的rh1键长，键角为度数，括号中为3σ）：r(N Ccycl), 1.446(4); r(NN), 1.492(5); r(CC), 1.528(3); r(N Cacycl), 1.459(6); ∠NCC，112.3(11)；∠CNC，114.7(6)。使用 Gaussian-4 理论计算 1,2-二乙基二氮丙啶的气相标准生成焓，得出值为 148.3 ± 3.3 kJ/mol。将在 CDCl3 溶液中获得的 1H 和 13C NMR 光谱与 DFT 预测进行比较。