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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoisomerization and Tunneling Isomerization of Tetrachlorohydroquinone in a Low-Temperature Argon Matrix
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Photoisomerization and Tunneling Isomerization of Tetrachlorohydroquinone in a Low-Temperature Argon Matrix

机译：低温氩气基质中四氯氢醌的光异构化和隧穿异构化

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摘要

Torsional isomerization of tetrachlorohydroquinone in a low-temperature argon matrix has been investigated by Fourier transform infrared spectroscopy with the aid of density-functional-theory calculations. Infrared bands of the more stable isomer, trans, were observed in an argon matrix at 16 K. Those of the less stable isomer, cis, were observed during UV irradiation but disappeared immediately after the irradiation was discontinued. The isomerization from trans to cis occurred in the dark despite the high torsional barrier, 19.1 kJ mol~(-1), when the matrix temperature was increased from 16 to 30 K. The enthalpy difference between the two isomers was estimated from the observed population changes to be 0.46 ± 0.10 kJ mol~(-1) (39 ± 8 cm~(-1)) by a least-squares fitting. This isomerization in low-temperature matrixes is ascribed to the matrix-induced hydrogen-atom tunneling.
机译：借助密度泛函理论计算，通过傅里叶变换红外光谱研究了低温氩气基质中四氯氢醌的扭转异构化。在氩气基质中，在16 K处观察到更稳定的异构体反式的红外带。在UV辐射期间观察到较不稳定的异构体顺式的红外带，但在停止照射后立即消失。当基质温度从16 K升高到30 K时，尽管存在高的扭转势垒19.1 kJ mol〜（-1），但在黑暗中仍发生了从反式到顺式的异构化。这两种异构体之间的焓差是根据观察到的种群估算的通过最小二乘拟合将其更改为0.46±0.10 kJ mol〜（-1）（39±8 cm〜（-1））。低温基质中的这种异构化归因于基质诱导的氢原子隧穿。

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