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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Synthesis, microwave spectrum, and conformational properties of 2-fluoroethyl azide (FCH_2CH_2N_3)
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Synthesis, microwave spectrum, and conformational properties of 2-fluoroethyl azide (FCH_2CH_2N_3)

机译：2-氟乙基叠氮化物（FCH_2CH_2N_3）的合成，微波光谱和构象性质

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摘要

A novel synthesis producing neat 2-fluoroethyl azide (FCH 2CH2N3) is described. A conformational analysis using microwave spectroscopy augmented by quantum chemical calculations at the CCSD(T)/cc-pVTZ, B3LYP/aug-cc-pVTZ, and B3LYP/cc-pVTZ levels of theory has been performed for this compound. The spectra of the ground vibrational state and two vibrationally excited states of one rotameric form were assigned. A large number of transitions was assigned, and very accurate values were obtained for the rotational and quartic centrifugal distortion constants. The identified conformer has synclinal orientations for the F-C-C-N and C-C-N-N chains of atoms bringing the fluorine atom and the azido group into close proximity. It is concluded from consideration of absolute intensities that this conformer is indeed the preferred form of the molecule in accord with the theoretical calculations. The experimental and CCSD(T) rotational constants are in very good agreement, whereas much larger discrepancies were seen for the experimental and B3LYP quartic centrifugal distortion constants.
机译：描述了一种新颖的合成纯净的2-氟乙基叠氮化物（FCH 2CH2N3）。对于该化合物，已经进行了使用微波光谱的构象分析，该分析通过量子化学计算在CCSD（T）/ cc-pVTZ，B3LYP / aug-cc-pVTZ和B3LYP / cc-pVTZ的理论水平上进行了分析。分配了一种旋转形式的基态振动光谱和两种振动激发光谱。分配了大量的跃迁，并且获得了非常精确的旋转和四次离心畸变常数值。所鉴定的构象异构体具有原子的F-C-C-N和C-C-N-N链的向斜取向，从而使氟原子和叠氮基紧密相邻。从绝对强度的考虑可以得出结论，根据理论计算，该构象异构体确实是分子的优选形式。实验和CCSD（T）旋转常数非常吻合，而实验和B3LYP四次离心畸变常数则存在更大的差异。

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