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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of Gas Phase Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine
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Theoretical Study of Gas Phase Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

机译：腺嘌呤基态和首次激发电子态的气相互变异构反应的理论研究

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摘要

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited-state potential energy surface are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and may play an important role in the photochemistry of adenine.
机译：在这项研究中，使用多构型波函数计算了腺嘌呤不同互变异构体的几何结构和能量性质。研究了地面和最低单重态激发态势能面。考虑了四种互变异构形式，发现它们的能级在地面和激发态势能表面上是不同的。获得了在地面和最低激发电子态下进行氢原子转移（互变异构）反应的最小能量反应路径。发现对于基态和激发电子态，势垒高度和反应路径的形状是不同的，这表明这种互变异构反应的可能性在激发态势能表面上更高。在水或其他极性溶剂分子的存在下，该互变异构过程应成为可能，并且可能在腺嘌呤的光化学中起重要作用。

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