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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoreduction of 3-Phenylquinoxaline-2-ones by Amines: Transient-Absorption and Semiempirical Quantum-Chemical Studies
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Photoreduction of 3-Phenylquinoxaline-2-ones by Amines: Transient-Absorption and Semiempirical Quantum-Chemical Studies

机译：胺对3-苯基喹喔啉-2-酮的光还原：瞬态吸收和半经验量子化学研究

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摘要

Photoreduction of 3-phenylquinoxaline-2-ones, XNO, by triethylamine, TEA, gives a metastable semireduced quinoxaline-2-one via an electron-proton-electron transfer, with unit quantum yields at high amine concentrations. During the photoreduction, an ion-radical pair, XNQ~(-·)/TEA~(+·), a neutral-radical pair, NXQH~·/TEA-H~·, and an ion-pair, XNQH~-/TEA-H~+, are formed. We present time-resolved spectroscopic data and quantum mechanical semiempirical AM1, PM3, and ZINDO/S results for the transient species formed during the flash photolysis of quinoxalin-2-ones in the presence of amines. These calculations show that the neutral-radical pair and the ion-pair are similar in energy, and that the calculated spectra of all the transient species should have similar absorption bands near 400 nm in agreement with experimental results. The ZINDO/S calculated spectra of the XNQH-/iminium ion pair fit the experimental spectra and explain the lack of visible or near-IR absorption of the metastable compound. Energy changes between the species involved are of interest with regard to the possible use of quinoxalin-2-one/amine systems for light to chemical energy conversion or as temporal data storage devices.
机译：三乙胺（TEA）对3-苯基喹喔啉-2-酮（XNO）的光还原通过电子-质子-电子转移产生亚稳态的半还原喹喔啉-2-酮，在高胺浓度下具有单位量子产率。在光还原过程中，离子自由基对XNQ〜（-·）/ TEA〜（+·），中性自由基对NXQH〜·/ TEA-H〜·和离子对XNQH〜-/形成TEA-H〜+。我们提供时间分辨的光谱数据和量子力学半经验AM1，PM3和ZINDO / S结果，用于在存在胺的情况下对喹喔啉-2-酮进行快速光解期间形成的瞬态物质。这些计算表明，中性自由基对和离子对的能量相似，并且所有瞬态物种的计算光谱应在400 nm附近具有相似的吸收带，与实验结果一致。 XNQH- /亚胺离子对的ZINDO / S计算光谱符合实验光谱，并解释了亚稳化合物缺乏可见或近红外吸收。对于可能使用喹喔啉-2-酮/胺系统进行光能到化学能的转换或用作临时数据存储设备，所涉及物种之间的能量变化是令人关注的。

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