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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Infrared Study of π-Hydrogen Bonds in Micro-solvated Phenol: OH Stretching Vibrations of Phenol-X (X = C_6H_6, C_2H_4, and C_2H_2) Clusters in the Neutral and Cationic Ground States
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An Infrared Study of π-Hydrogen Bonds in Micro-solvated Phenol: OH Stretching Vibrations of Phenol-X (X = C_6H_6, C_2H_4, and C_2H_2) Clusters in the Neutral and Cationic Ground States

机译：中性和阳离子基态中微溶剂化苯酚中π-氢键的红外研究：苯酚-X（X = C_6H_6，C_2H_4和C_2H_2）簇的OH拉伸振动

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摘要

Infrared spectra of phenol-X (X=C_6H_6, C_2H_4 and C_2H_2) clusters in the neutral and cationic ground states were observed in the OH stretching vibrational region. For the neutral ground state, infrared-ultraviolet double resonance spectroscopy was utilized to observe the infrared spectra. A small low-frequency shift of the OH vibration of the phenol site in all the clusters represented the characteristic feature for their π-hydrogen-bonded structures, which were also confirmed by density functional theoretical calculations. The OH frequency shifts did not remarkably depend on the type of the π-electrons. The correlation between the proton affinity of X and the OH frequency shift, which has been known for conventional σ-hydrogen-bonded phenol clusters, was held in phenol-C_2H_4 and -C_2H_2, while phenol-C_6H_6 showed a clear deviation from the correlation. For the cationic ground state, infrared photodissociation spectroscopy was used to observe the infrared spectra. The OH frequency of these clusters exhibited an extremely large low-frequency shift upon ionization, reflecting the significant enhancement of the π-hydrogen bond strength. The π-hydrogen bond energies in the cations were estimated on the basis of both the experiments and the theoretical calculations.
机译：在OH拉伸振动区观察到中性和阳离子基态的苯酚-X（X = C_6H_6，C_2H_4和C_2H_2）簇的红外光谱。对于中性基态，利用红外-紫外线双共振光谱法观察红外光谱。在所有簇中，苯酚位点的OH振动的小幅低频漂移代表了它们的π氢键结构的特征，这也被密度泛函理论计算所证实。 OH频移并不明显取决于π电子的类型。 X的质子亲和力与OH频移之间的相关性（对于常规σ-氢键结合的酚簇而言是已知的）保持在酚-C_2H_4和-C_2H_2中，而酚-C_6H_6则显示出明显的偏离关系。对于阳离子基态，使用红外光解离光谱法观察红外光谱。这些簇的OH频率在电离时表现出极大的低频偏移，反映出π-氢键强度的显着提高。在实验和理论计算的基础上估算了阳离子中的π-氢键能。

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