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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen-Bonded Bridges in Complexes of o-Cyanophenol: Laser-Induced Fluorescence and IR/UV Double-Resonance Studies
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Hydrogen-Bonded Bridges in Complexes of o-Cyanophenol: Laser-Induced Fluorescence and IR/UV Double-Resonance Studies

机译：邻氰基苯酚配合物中的氢键桥：激光诱导的荧光和IR / UV双共振研究

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摘要

The o-cyanophenol molecule and its hydrogen-bonded complexes with one and two molecules of water and methanol have been investigated by laser-induced fluorescence excitation, dispersed emission, and IR/UV double-resonance spectroscopy combined with DFT calculations. The sole conformer observed in the jet has a cis geometry due to the stabilizing interaction between the OH and CN substituents. The shifts of the electronic transition and the modification of the OH ground-state frequencies together with the calculated geometry point to a cyclic structure of the complexes. In the 1:1 complexes, the solvent OH binds as a proton acceptor to the phenol OH and as a proton donor to the CN group. The 1:2 complexes involve in a similar way the insertion of the solvent dimer (water)_2 or (methanol)_2 between the OH and CN substituents of the molecule.
机译：通过激光诱导的荧光激发，分散发射，IR / UV双共振光谱结合DFT计算研究了邻氰基苯酚分子及其与一两个分子的水和甲醇的氢键复合物。由于OH和CN取代基之间的稳定相互作用，在射流中观察到的唯一构象异构体具有顺式几何形状。电子跃迁的转变和OH基态频率的改变以及计算出的几何形状都指向配合物的循环结构。在1：1配合物中，溶剂OH作为质子受体与酚OH结合，并作为质子供体与CN基团结合。 1：2络合物以类似方式涉及在分子的OH和CN取代基之间插入溶剂二聚体（水）_2或（甲醇）_2。

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