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首页> 外文期刊>The Journal of Chemical Physics >High-resolution ultraviolet spectroscopy of p-fluorostyrene-water: Evidence for a sigma-type hydrogen-bonded dimer - art. no. 244312
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High-resolution ultraviolet spectroscopy of p-fluorostyrene-water: Evidence for a sigma-type hydrogen-bonded dimer - art. no. 244312

机译：对氟苯乙烯-水的高分辨率紫外光谱：σ型氢键二聚体的证据-艺术。没有。 244312

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摘要

Ab initio calculations predict four stable conformational structures of the singly hydrated cluster of p-fluorostyrene: two out of plane with pi- and two in plane with sigma-type intermolecular hydrogen bonding between p-fluorostyrene and water. We employed mass-selective resonance-enhanced two-photon ionization high-resolution (70-MHz FWHM laser bandwidth) spectroscopy to partially resolve the rotational structure of the 0(0)(0) origin band of the S-1<- S-0 electronic transition. A computer-aided fit based on genetic algorithms was used to analyze the experimental high-resolution spectrum and to determine the observed conformational structure. The good agreement between the experimental and the simulated spectra of the 0(0)(0) band and the assignment of the other prominent bands as inter- and intramolecular vibrational progressions clearly demonstrates that the anti in-plane conformer is the most abundant one in the molecular beam. The existence of the sigma-type hydrogen bond between p-fluorostyrene and water manifests that the electron attracting effect of fluorine dominates over the releasing mesomeric effect of the vinyl group and thus a pi-type hydrogen bonding with the aromatic ring is not favored in this case. (c) 2005 American Institute of Physics.
机译：从头算算可以预测对氟苯乙烯单水合簇的四个稳定构象结构：两个在平面外，带有pi-，两个在平面内，带有σ型对氟苯乙烯与水之间的氢键。我们采用了质量选择共振增强的双光子电离高分辨率（70 MHz FWHM激光带宽）光谱仪，部分解决了S-1 <-S-的0（0）（0）原带的旋转结构0电子过渡。基于遗传算法的计算机辅助拟合用于分析实验高分辨率光谱并确定观察到的构象结构。 0（0）（0）谱带的实验谱和模拟谱之间的良好一致性以及其他显着谱带作为分子间和分子内振动进行的分配清楚地表明，反面内构象异构体是其中最丰富的一个。分子束。对氟苯乙烯与水之间存在sigma型氢键，这表明氟的电子吸引作用在乙烯基的释放介观作用上起主导作用，因此不宜与芳香环进行pi型氢键键合。案件。 （c）2005年美国物理研究所。

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