Infrared spectroscopy of phenol-(H2O)(n>10): structural strains in hydrogen bond networks of neutral water clusters.
Infrared spectroscopy of phenol-(H2O)(n>10): structural strains in hydrogen bond networks of neutral water clusters.
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DOI：
10.1021/jp9061187
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发表时间：
2009-09
期刊：
影响因子：
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通讯作者：
Kenta Mizuse;Toru Hamashima;A. Fujii
中科院分区：
文献类型：
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作者：
Kenta Mizuse;Toru Hamashima;A. Fujii
为了研究数十个水分子的氢键网络结构，我们报道了中等尺寸（n）选择的苯酚-（H2O）n（约10 ≤ n ≤ 50）的红外光谱，其具有与（H2O）（n+1）基本相同的网络结构。苯酚-（H2O）（n）中的苯基基团允许我们应用基于光电离的尺寸选择和红外-紫外双共振光谱。光谱表明，随着n的增加，自由OH伸缩带出现明显的低频位移。用密度泛函理论计算的详细分析表明，这种转变是由氢键网络的发展，从高应变的小（n <约10）集群中的更大的集群中的更轻松的，除了氢键的协同性。
To investigate hydrogen bond network structures of tens of water molecules, we report infrared spectra of moderately size (n)-selected phenol-(H2O)n (approximately 10 < or = n < or = approximately 50), which have essentially the same network structures as (H2O)(n+1). The phenyl group in phenol-(H2O)(n) allows us to apply photoionization-based size selection and infrared-ultraviolet double resonance spectroscopy. The spectra show a clear low-frequency shift of the free OH stretching band with increasing n. Detailed analyses with density functional theory calculations indicate that this shift is accounted for by the hydrogen bond network development from highly strained ones in the small (n < approximately 10) clusters to more relaxed ones in the larger clusters, in addition to the cooperativity of hydrogen bonds.