Dissociation energetics of the phenol(+)⋯Ar(2) cluster ion: The role of π→H isomerization.
Dissociation energetics of the phenol(+)⋯Ar(2) cluster ion: The role of π→H isomerization.
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DOI：
10.1063/1.3482733
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发表时间：
2010-10
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通讯作者：
X. Tong;A. Armentano;M. Riese;M. Benyezzar;S. Pimblott;K. Müller-Dethlefs;S. Ishiuchi;M. Sakai;Akihiro Takeda;M. Fujii;O. Dopfer
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作者：
X. Tong;A. Armentano;M. Riese;M. Benyezzar;S. Pimblott;K. Müller-Dethlefs;S. Ishiuchi;M. Sakai;Akihiro Takeda;M. Fujii;O. Dopfer
使用光电离效率和质量分析阈值电离光谱研究了苯酚(+)⋯Ar(2)(2π)簇离子的解离能量。损失一个和两个Ar原子的表观能分别确定为~210和~1115 cm(-1)。苯酚(+)⋯Ar(2)(2π)中第一个Ar配体的出现能与苯酚(+)⋯Ar(π)二聚体(535cm(-1))的解离能之间的差异可以通过电离时一个π结合的Ar配体与OH结合位点(H键)的异构化来解释。酚(+)⋯Ar(2)(2π)和酚(+)⋯Ar(2)(H/π)之间的能量差也可以估计在325cm(-1)左右，这大致相当于π结合和H结合Ar配体的结合能之差。苯酚(+)⋯Ar(2)(H/π)中H键Ar原子的结合能为∼905cm(-1)。
The dissociation energetics in the phenol(+)⋯Ar(2)(2π) cluster ion have been investigated using photoionization efficiency and mass analyzed threshold ionization spectroscopy. The appearance energies for the loss of one and two Ar atoms are determined as ∼210 and ∼1115 cm(-1), respectively. The difference between the appearance energy for the first Ar ligand in phenol(+)⋯Ar(2)(2π) and the dissociation energy of the phenol(+)⋯Ar(π) dimer (535cm(-1)) is explained by the isomerization of one π-bound Ar ligand to the OH binding site (H-bond) upon ionization. The energy difference between phenol(+)⋯Ar(2)(2π) and phenol(+)⋯Ar(2)(H/π) could also be estimated to be around 325cm(-1), which corresponds roughly to the difference of the binding energy of a π-bound and H-bound Ar ligands. The binding energy of the H-bound Ar atom in phenol(+)⋯Ar(2)(H/π) is derived to be ∼905cm(-1).