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首页> 外文期刊>Chemistry: A European journal >Hydrogen-bond dynamics of C-H···O interactions: The chloroform···acetone case
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Hydrogen-bond dynamics of C-H···O interactions: The chloroform···acetone case

机译：C-H···O相互作用的氢键动力学：氯仿···丙酮

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摘要

Spectroscopic evidence for C-H···O hydrogen bonding in chloroform···acetone [Cl _3CH···O=C(CH_3)_2] mixtures was obtained from vibrational inelastic neutron scattering (INS) spectra. Comparison between the INS spectra of pure samples and their binary mixtures reveals the presence of new bands at about 82, 130 and 170 cm~(-1). Assignment of the 82 cm~(-1) band to the νO···H anti-translational mode is considered and discussed. In addition, the βC-H mode of CHCl_3 at 1242 cm~(-1) is split in the spectra of the mixtures, and the high-wavenumber component is assigned to the hydrogen-bonded complex. The plot of the integrated intensity of this component shows a maximum for × = 0.5, in agreement with the 1:1 stoichiometry of the chloroform···acetone complex, with a calculated complexation constant of 0.15 dm~3mol~(-1). Results also show that the complex behaves as an independent entity, that is, despite being weak, such interactions play a key role in supramolecular chemistry.
机译：从振动非弹性中子散射（INS）光谱获得了在氯仿··丙酮[Cl _3CH··O = C（CH_3）_2]混合物中C-H··O氢键的光谱证据。纯样品及其二元混合物的INS光谱比较表明，在约82、130和170 cm〜（-1）处出现了新的谱带。考虑并讨论了将82 cm〜（-1）谱带分配给νO···H反翻译模式。另外，在混合物的光谱中将CHCl_3在1242 cm〜（-1）处的βC-H模式进行了拆分，并将高波数成分分配给了氢键配合物。该组分的积分强度图显示了最大的x = 0.5，与氯仿···丙酮络合物的1：1化学计量一致，计算的络合常数为0.15 dm〜3mol〜（-1）。结果还表明，该配合物表现为一个独立的实体，也就是说，尽管很弱，但这种相互作用在超分子化学中起着关键作用。

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