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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microwave spectrum, conformational composition, and intramolecular hydrogen bonding of (2-chloroethyl)amine (ClCH_2CH_2NH_2)
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Microwave spectrum, conformational composition, and intramolecular hydrogen bonding of (2-chloroethyl)amine (ClCH_2CH_2NH_2)

机译：（2-氯乙基）胺（ClCH_2CH_2NH_2）的微波光谱，构象组成和分子内氢键

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摘要

The microwave spectrum of (2-chloroethyl)amine, ClCH_2CH _2NH_2, has been investigated in the 22 120 GHz region. Five rotameric forms are possible for this compound. In two of these conformers, denoted I and II, the Cl C C N chain of atoms is antiperiplanar, with different orientations of the amino group. The link of the said atoms is synclinal in the three remaining forms, III V, which differ with respect to the orientation of the amino group. The microwave spectra of four of these conformers, I IV, have been assigned. In two of these rotamers, III and IV, the amino group is oriented in such a manner that rare and weak five-membered N H?Cl intramolecular hydrogen bonds are formed. The geometries of conformers I and II preclude a stabilization by this interaction. The energy differences between the conformers were obtained from relative intensity measurements of spectral lines. The hydrogen-bonded conformer IV represents the global energy minimum. This rotamer is 0.3(7) kJ/mol more stable than the other hydrogen-bonded conformer III, 4.1(11) kJ/mol more stable than II, and 5.5(15) kJ/mol more stable than I. The spectroscopic work has been augmented by quantum chemical calculations at the CCSD/cc-pVTZ and MP2/6-311++G(3df,3pd) levels of theory. The CCSD rotational constants and energy differences are in good agreement with their experimental counterparts.
机译：在22 120 GHz范围内研究了（2-氯乙基）胺ClCH_2CH _2NH_2的微波光谱。该化合物可能有五种旋转形式。在这些构象的两个构象中，分别用I和II表示，C 1-C N原子的链是反​​平面的，具有不同的氨基方向。所述原子的连接在三个剩余形式IIIV中是向斜的，这三个形式在氨基的取向方面不同。已经确定了其中四个构象异构体的微波光谱。在这两个旋转异构体Ⅲ和Ⅳ中，氨基的取向使得形成稀有和弱的五元NH 4 Cl分子内氢键。构象异构体I和II的几何结构排除了通过这种相互作用的稳定作用。从光谱线的相对强度测量获得构象子之间的能量差。氢键构象异构体IV代表整体能量最小值。该旋转异构体比其他氢键键合构象异构体III稳定0.3（7）kJ / mol，比II稳定4.1,11（11）kJ / mol和比I稳定5.5（15）kJ / mol。在CCSD / cc-pVTZ和MP2 / 6-311 ++ G（3df，3pd）理论水平上通过量子化学计算得到了增强。 CCSD的旋转常数和能量差与实验值非常吻合。

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