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首页> 外文期刊>High Energy Chemistry >Intramolecular Photoinduced Proton Transfer in 2-(2-Aminophenyl)-4H-3,1-Benzoxazin-4-ones with Different Electron-Withdrawing N-Substituents
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Intramolecular Photoinduced Proton Transfer in 2-(2-Aminophenyl)-4H-3,1-Benzoxazin-4-ones with Different Electron-Withdrawing N-Substituents

机译：分子内光诱导的质子转移在带有不同吸电子N取代基的2-（2-氨基苯基）-4H-3,1-Benzoxazin-4-ones中

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摘要

Fluorescence spectra of N -substituted 2-(2-aminophenyl)-4H-3,1-benzoxazin-4-ones consist of two bands, the long-wavelength band with anomalous Stokes shift, which corresponds to the emission of the product of intramolecular photoinduced proton transfer, and the short-wavelength band belonging to the form in which proton transfer does not occur. It is assumed that there is equilibrium between two planar rotamers in the ground state: one with the N–H···N hydrogen bond in which the intramolecular photoinduced proton transfer occurs and the other with the N–H···O bond, which does not experience hydrogen transfer. According to ab initio quantum-chemical calculations, the potential energy of proton transfer in the first excited singlet state has a potential barrier of 2.1–26.8 kJ/mol depending on the electron-withdrawing ability of the substituent on the amino group.
机译：N-取代的2-（2-氨基苯基）-4H-3,1-苯并恶嗪-4-酮的荧光光谱由两个带组成，长波带具有异常的斯托克斯位移，对应于分子内产物的发射光诱导质子转移，短波带属于不发生质子转移的形式。假定两个处于平面状态的平面旋转异构体之间存在平衡：一个具有分子内光致质子转移发生的N–H···N氢键，另一个具有N–H···O的键，不会发生氢转移。根据从头算起的量子化学计算，质子在第一激发单重态下的转移势能具有2.1–26.8 kJ / mol的势垒，具体取决于氨基上取代基的吸电子能力。

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