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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Transition from Water Wires to Bifurcated H-Bond Networks in 2-Pyridone center dot(H2O)(n),n=1-4 Clusters
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Transition from Water Wires to Bifurcated H-Bond Networks in 2-Pyridone center dot(H2O)(n),n=1-4 Clusters

机译：从水线转变为2-吡啶中心中心点（H2O）（N），n = 1-4簇的分叉H键网络

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摘要

Mass-selective two-color resonant two-photon ionization (2C-R2PI), UV/UV hole-burning, and infrared (IR) depletion spectra of supersonic jet-cooled 2-pyridone center dot(H2O)(n) clusters with n = 1-4 have been measured to investigate the local hydration patterns around 2-pyridone (2PY) as a function of cluster size. As shown by others, the IR frequencies of the OH and NH stretches of the n = 1, 2 clusters are characteristic of water wires stretching from the NH to the C=O group of 2PY. We identify two isomers (3A and 3B) of the n = 3 cluster in the 2C-R2PI spectrum and separate them by IR/UV and UV/UV hole-burning techniques. Isomer 3A exhibits a three-membered water wire, extending the n = 1, 2 structural motif. Isomer 3B exhibits bifurcated water wires with the first H2O donating to two waters that form H-bonds to the C=O group. This increases the H-bond strength between the NH group of 2PY and the proximal H2O molecule, lowering the NH stretch to similar to 2800 cm(-1) The n = 4 cluster is also bifurcated with two water wires between the bifurcating H2O and the C=O group. The cluster-selective IR spectra are complemented with density-functional calculations using the PW91, B3LYP, B97-D, and M06-2X functionals, where the latter two include long-range dispersive interactions, and with the ab initio correlated SCS-CC2 method. The calculated IR spectra provide firm assignments of the structures of the n = 1-4 cluster structures and allow us to understand the evolution of individual H-bond strengths with increasing cluster size.
机译：质量选择性双色共振双光子电离（2C-R2PI），UV / UV空穴燃烧和超音速喷射冷却的2-吡啶中心点（H2O）（N）簇的红外线（IR）耗尽光谱与N已经测量= 1-4以研究局部水合图案，以簇大约2-吡啶酮（200）。如其他人所示，N = 1，2个簇的OH和NH延伸的IR频率是从NH延伸到200群的水线的特征。我们在2C-R2PI光谱中识别N = 3簇的两种异构体（3A和3B），并通过IR / UV和UV / UV空穴燃烧技术分离它们。异构体3a呈现三元水线，延伸n = 1，2结构基序。异构体3b呈现分叉的水线，其中第一个H 2 O含有与C = O基团形成H键的两个水。这增加了NH组2PY和近端H2O分子之间的H键合强度，降低了NH伸展至类似于2800cm（-1）的N = 4簇，并且在分叉H2O之间的两根水线和介质之间也分叉。 c = O组。使用PW91，B3LYP，B97-D和M06-2X功能互补簇选择IR光谱，其中后两种包括远程分散相互作用，以及AB Initio相关的SCS-CC2方法。计算的IR光谱提供了N = 1-4个簇结构的结构的坚固分配，并允许我们了解各个H键强度的演变随着簇尺寸的增加。

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