Infrared spectroscopy of hydrogen-bonded 2-fluoropyridine-water clusters in supersonic jets.
Infrared spectroscopy of hydrogen-bonded 2-fluoropyridine-water clusters in supersonic jets.
复制标题
超音速射流中氢键 2-氟吡啶-水簇的红外光谱。
DOI：
10.1021/jp061900q
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
H. Shimada
中科院分区：
文献类型：
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作者：
Y. Nibu;R. Marui;H. Shimada
在超声速自由射流中，对2-氟吡啶与水的氢键团簇进行了实验研究，并用分子轨道计算进行了分析。用荧光检测红外耗尽技术（FFDIR）研究了2-氟吡啶-（H_2O）（n）（n = 1 ~ 3）簇合物在OH和CH伸缩振动区的红外光谱。OH伸缩振动的频率表明，水分子与团簇中2-氟吡啶的氮原子成键。实验和计算结果表明，在1：2和1：3团簇中，芳香CH和O之间形成了氢键。红外光谱中出现氢键水分子OH弯曲模的泛音振动，且随团簇中水分子数目的增加，这些频率变高。在CH伸缩区的红外光谱的带结构的变化取决于配位水分子的数量。
The hydrogen-bonded clusters of 2-fluoropyridine with water were studied experimentally in a supersonic free jet and analyzed with molecular orbital calculations. The IR spectra of 2-fluoropyridine-(H2O)(n) (n = 1 to 3) clusters were observed with a fluorescence detected infrared depletion (FDIR) technique in the OH and CH stretching vibrational regions. The frequencies of OH stretching vibrations show that water molecules bond to the nitrogen atom of 2-fluoropyridine in the clusters. The hydrogen-bond formation between aromatic CH and O was evidenced in the 1:2 and 1:3 clusters from the experimental and calculated results. The overtone vibrations of the OH bending mode in hydrogen-bonded water molecules appear in the IR spectra, and these frequencies become higher with the increase of the number of water molecules in the clusters. The band structure of the IR spectra in the CH stretching region changes depending on the number of coordinating water molecules.