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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical studies of conjugation effects on excited state intramolecular hydrogen-atom transfer reactions in model systems
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Theoretical studies of conjugation effects on excited state intramolecular hydrogen-atom transfer reactions in model systems

机译：模型体系中共轭对激发态分子内氢原子转移反应影响的理论研究

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摘要

Intramolecular hydrogen-atom transfer dependence on electronic conjugation of curcumin and related molecular models in the ground state and (1)pi pi* excited state are computationally studied at the first-principles electronic structure level. The larger, more conjugated, systems exhibit a lower reaction barrier in the ground state but a higher barrier in the excited state. This is associated with a smaller increase in the conjugation upon excitation in the, larger systems. Our studies provide a detailed description and analysis of these energy trends as well as an insight into the physical nature of the intramolecular hydrogen-atom transfer reactions.
机译：在第一性原理电子结构水平上，通过计算研究了分子内氢原子转移对姜黄素电子共轭的依赖性以及相关的分子模型在基态和（1）pi pi *激发态。更大，更共轭的系统在基态下表现出较低的反应势垒，而在激发态下表现出更高的势垒。这与较大系统中激励时的共轭的较小增加有关。我们的研究提供了对这些能量趋势的详细描述和分析，并深入了解了分子内氢原子转移反应的物理性质。

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