Photoelectron imaging and theoretical study on nascent hydrogen bond network in microsolvated clusters of Au- (CH3OH)n (n = 1-5).
Photoelectron imaging and theoretical study on nascent hydrogen bond network in microsolvated clusters of Au- (CH3OH)n (n = 1-5).
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DOI：
10.1021/jp411411j
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发表时间：
2014-05
期刊：
影响因子：
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通讯作者：
Zhengbo Qin;Ran Cong;Hua Xie;Zhiling Liu;Xia Wu;Zi-Chao Tang;Ling Jiang;Hongjun Fan
中科院分区：
文献类型：
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作者：
Zhengbo Qin;Ran Cong;Hua Xie;Zhiling Liu;Xia Wu;Zi-Chao Tang;Ling Jiang;Hongjun Fan
我们首先证明了Au（-）（CH_3OH）_n（n = 1-5）团簇中两种竞争溶剂化模式转变的光电子能谱证据。通过量子化学计算，对配合物的几何结构、能量性质和氢键模式进行了表征，并对配合物的光谱进行了归属。研究发现，在小团簇（n = 1和2）中，非常规氢键占主导地位，而在n = 2到n = 5之间，常规氢键的作用越来越大。这一发现提供了甲醇分子包围的Au（-）的具体氢键网络演化。
We first demonstrate the photoelectron spectroscopic evidence of the transition of two competitive solvation patterns in the Au(-)(CH3OH)n (n = 1-5) clusters. Quantum chemical calculations have been carried out to characterize the geometric structures, energy properties and hydrogen-bonded patterns, and to aid the spectral assignment. It has been found that the nonconventional hydrogen bonds dominate the small clusters (n = 1 and 2), whereas the conventional hydrogen bonds play more and more important role from n = 2 to n = 5. This finding provides concrete hydrogen bond network evolution of Au(-) surrounded by methanol molecules.