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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Rearrangements of a Water Molecule in Both Directions between Two Hydrogen-Bonding Sites of 5-Hydroxyindole Cation: Experimental Determination of the Energy Threshold for the Rearrangement
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Rearrangements of a Water Molecule in Both Directions between Two Hydrogen-Bonding Sites of 5-Hydroxyindole Cation: Experimental Determination of the Energy Threshold for the Rearrangement

机译：5-羟基吲哚阳离子的两个氢键位之间双向水分子的重排：能量阈值的实验确定

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摘要

Rearrangements of a water molecule in both directions between two hydrogen-bonding (H-bonding) sites of the 5-hydroxyindole (5HI) cation was investigated in the gas phase. IR-dip spectra of jet-cooled 5HI-(H2O)(1) revealed that two structural isomers, 5HI(OH)-(H2O)(1) and 5HI(NH)-(H2O)(1), in which a water molecule is bound to either the OH group or the NH group of 5HI, were formed in the S-0 state. The IR photodissociation spectrum of [5HI-(H2O)(1)](+) generated by two-color resonant two-photon ionization (2C-R2PI) via the S-1-S-0 origin of 5HI(NH)-(H2O)(1) clearly showed that [5HI(OH)-(H2O)(1)](+) and [5HI(NH)-(H2O)(1)](+) coexist in the D-0 state. The appearance of [5HI(OH)-(H2O)(1)](+) after R2PI via the S-1-S-0 origin of 5HI(NH)-(H2O)(1) is explained by isomerization of [5HI(NH)-(H2O)(1)](+) to [5HI(OH)-(H2O)(1)](+), which corresponds to the rearrangement of the water. In addition, isomerization in the opposite direction was also observed when [5HI-(H2O)(1)](+) was generated via the S-1-S-0 origin of 5HI(OH)-(H2O)(1). The upper limit of the energy threshold for the rearrangement of the water in [5HI(NH)-(H2O)(1)](+) was experimentally determined to be 2127 +/- 30 cm(-1). from the adiabatic ionization energy of 5HI(NH)-(H2O)(1). Above the energy threshold, the water Molecule in [5HI-(H2O)(1)](+) may fluctuate between the two preferential H-bonding sites of 5HI(+).
机译：在气相中研究了5-羟基吲哚（5HI）阳离子的两个氢键（H键）位点之间水分子在两个方向上的重排。喷射冷却的5HI-（H2O）（1）的红外光谱表明，有两个结构异构体5HI（OH）-（H2O）（1）和5HI（NH）-（H2O）（1），其中有水分子结合到5HI的OH基或NH基上，以S-0状态形成。 [5HI-（H2O）（1）]（+）的红外光解离光谱是通过5HI（NH）-（-）的S-1-S-0产生的双色共振双光子电离（2C-R2PI）生成的。 H2O）（1）清楚地表明[5HI（OH）-（H2O）（1）]（+）和[5HI（NH）-（H2O）（1）]（+）在D-0状态下共存。通过[5HI]的异构化解释了R5PI经由5HI（NH）-（H2O）（1）的S-1-S-0起源出现[5HI（OH）-（H2O）（1）]（+）的现象。 （NH）-（H2O）（1）]（+）至[5HI（OH）-（H2O）（1）]（+），对应于水的重排。另外，当经由5HI（OH）-（H2O）（1）的S-1-S-0来源生成[5HI-（H2O）（1）]（+）时，也观察到相反方向的异构化。通过实验确定[5HI（NH）-（H2O）（1）]（+）中水的重排能量阈值的上限为2127 +/- 30 cm（-1）。由5HI（NH）-（H2O）（1）的绝热电离能得出。超过能量阈值，[5HI-（H2O）（1）]（+）中的水分子可能会在5HI（+）的两个优先H键位之间波动。

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