CQB, Department of Chemistry and Biochemistry, Faculty of Science, University of Lisbon, 1749-016 Lisbon, Portugal.
Chemistry. 2010 Aug 9;16(30):9010-7. doi: 10.1002/chem.201000479.
Spectroscopic evidence for C-H...O hydrogen bonding in chloroform...acetone [Cl(3)CH...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 nuO...H anti-translational mode is considered and discussed. In addition, the betaC-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 x=0.5, in agreement with the 1:1 stoichiometry of the chloroformacetone complex, with a calculated complexation constant of 0.15 dm(3) mol(-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.
从振动非弹性中子散射（INS）谱中获得了氯仿-丙酮（Cl(3)CH...O=C(CH(3))(2)）混合物中 C-H...O 氢键的光谱证据。纯样品和二元混合物的 INS 光谱的比较表明，在约 82、130 和 170 cm(-1) 处出现了新的谱带。认为并讨论了 82 cm(-1) 带归因于 nuO...H 反平移模式。此外，混合物光谱中 CHCl(3) 的 βC-H 模式在 1242 cm(-1) 处分裂，高波数组分被分配给氢键合复合物。该组分的积分强度的图显示出 x=0.5 时的最大值，与氯仿-丙酮配合物的 1:1 化学计量学一致，计算得到的配合常数为 0.15 dm(3) mol(-1)。结果还表明，该配合物表现为独立实体，即尽管较弱，但这种相互作用在超分子化学中起着关键作用。
