An infrared spectroscopic study on CH/π Ieractions in molecular clusters

分子簇中CH/π相互作用的红外光谱研究

• 批准号: 14540462
• 负责人: FUJII Asuka
• 金额: $ 2.5万
• 依托单位: Tohoku university
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2002
• 资助国家: 日本
• 起止时间: 2002 至 2003
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14540462/
• 关键词: CH; π interaction; infrared spectroscopy; cluster; intermolecular interaction; hydrogen bond; dispersion force; acetylene; benzene; CH-π相互作用; 赤外分光法; 二重共鳴法

CH stretching vibrations of jet-cooled benzene-acetylene and several aromatics-acetylene clusters were observed for the characterization of the intermolecular interaction, so-called activated CH/π interaction between the acidic CH group and π-electrons, under the well-defined condition. The infrared-ultraviolet double resonance spectroscopic techniques were used to measure Infrared spectra of the jet-cooled clusters. The antisymmetric CH stretching vibration of the acetylene moiety exhibits substantial low-frequency shifts upon the cluster formation with the aromatic molecules, indicating such cluster structures that acetylenic CH Is bound to the π-electrons of the aromatic ring. The magnitude of the low-frequency shifts Increased with increase of the π-electron density of the ring, as expected for an ordinary π-hydrogen bond. On the other hand, the polarizability of the proton accepting molecules showed a weakly negative correlation with the CN frequency shifts.

在明确的条件下，观察了喷射冷却的苯-乙炔和几个芳香族-乙炔簇的 CH 伸缩振动，以表征分子间相互作用，即酸性 CH 基团和 π 电子之间所谓的活化 CH/π 相互作用采用红外-紫外双共振光谱技术测量了乙炔部分的反对称CH伸缩振动的红外光谱。在与芳香族分子形成簇时表现出显着的低频偏移，表明炔属CH与芳香环的π电子结合的簇结构，低频偏移的幅度随着π的增加而增加。环的电子密度，正如普通 π-氢键所预期的那样。另一方面，质子接受分子的极化率与 CN 频移呈弱负相关。

项目成果

A.Fujii, G.N.Patwari, T.Ebata, N.Mikami: "Vibrational spectroscopic evidence of unconventional hydrogen bonds"International Journal of Mass Spectrometry. 220. 289-312 (2002)

A.Fujii、G.N.Patwari、T.Ebata、N.Mikami：“非常规氢键的振动光谱证据”国际质谱杂志。

A.Fujii, T.Ebata, N.Mikami: "An infrared study of π-hydrogen bonds in microsolvated phenol"Journal of Physical Chemistry A. 106. 8554-8560 (2002)

A.Fujii、T.Ebata、N.Mikami：“微溶剂化苯酚中 π-氢键的红外研究”物理化学杂志 A. 106. 8554-8560 (2002)

A.Fujii, T.Ebata, N.Mikami: "Direct observation of weak hydrogen bonds in microsolvated phenol"Journal of Physical Chemistry A. 106・43. 10124-10129 (2002)

A.Fujii、T.Ebata、N.Mikami：“微溶剂化苯酚中弱氢键的直接观察”物理化学杂志 A. 106・43 (2002)。

M.Miyazaki, A.Fujii, T.Ebata, N.Mikami: "Infrared spectroscopy of hydrated benzene cations, [C6H6-(H20)n]+(n=1-6)"Physical Chemistry Chemical Physics. 5. 1137-1148 (2003)

M.Miyazaki、A.Fujii、T.Ebata、N.Mikami：“水合苯阳离子的红外光谱，[C6H6-(H20)n] (n=1-6)”物理化学化学物理。

A.Fujii, T.Ebata, N.Mikami: "An infrared study of π-hydrogen bonds in micro-solvated phenol"Journal of Physical Chemistry A. 106・37. 8554-8560 (2002)

A.Fujii、T.Ebata、N.Mikami：“微溶剂化苯酚中π-氢键的红外研究”物理化学杂志A. 106・37（2002）。