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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fragmentation energetics of the phenol~+?Ar_3 cation cluster
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Fragmentation energetics of the phenol~+?Ar_3 cation cluster

机译：酚〜+ Ar_3阳离子簇的碎裂能

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摘要

The various dissociation thresholds of phenol~+?Ar _3 complexes for the consecutive loss of all three Ar ligands were measured in a molecular beam using resonant photoionization efficiency and mass analyzed threshold ionization spectroscopy via excitation of the first excited singlet state (S_1). The adiabatic ionization energy is derived as 68077 ± 15 cm~(-1). The analysis of the dissociation thresholds demonstrate that all three Ar ligands in the neutral phenol?Ar _3 tetramer are attached to the aromatic ring via π-bonding, denoted phenol?Ar_3(3π). The value of the dissociation threshold for the loss of one Ar ligand from phenol~+?Ar _3(3π), ～190 cm~(-1), is significantly lower than the binding energy measured for the π-bonded Ar ligand in the phenol ~+?Ar(π) dimer, D_0 = 535 ± 3 cm ~(-1). This difference is rationalized by an ionization-induced π → H isomerization process occurring prior to dissociation, that is, one Ar atom in phenol~+?Ar_3(3π) moves to the OH binding site, leading to a structure with one H-bonded and 2 π-bonded ligands, denoted phenol~+?Ar_3(H/2π). The dissociation thresholds for the loss of two and three Ar atoms are also reported as 860 and 1730 cm~(-1). From these values, the binding energy of the H-bound Ar atom can be estimated as 870 cm~(-1).
机译：使用共振光电离效率和质量分析阈值电离光谱，通过激发第一激发单重态（S_1），在分子束中测量了所有三个Ar配体连续丢失的酚〜+ Ar_3配合物的各种解离阈值。绝热电离能为68077±15 cm〜（-1）。离解阈值的分析表明，中性苯酚-Ar _3四聚体中的所有三个Ar配体均通过π键与芳环相连，表示为苯酚-Ar_3（3π）。苯酚〜？Ar _3（3π）〜190 cm〜（-1）失去一个Ar配体的离解阈值大大低于在π键结合的Ar配体中测得的结合能。苯酚〜+？Ar（π）二聚体，D_0 = 535±3 cm〜（-1）。这种差异可以通过在离解之前发生电离诱导的π→H异构化过程来合理化，也就是说，苯酚〜+ Ar_3（3π）中的一个Ar原子移动至OH结合位点，从而导致结构与一个H键合2个π键配体，称为酚〜+ Ar 3（H /2π）。据报道，两个和三个Ar原子损失的解离阈值为860和1730 cm〜（-1）。根据这些值，H键结合的Ar原子的结合能可以估计为870cm〜（-1）。

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