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首页> 外文期刊>RSC Advances >The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?
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The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?

机译：2,8-二苯基-3,7-二羟基-4H，6H-吡喃并[3,2-g]-色烯-4,6-二酮的ESPT研究：单分子还是双分子？

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摘要

The dynamic overall perspective of an excited-state proton transfer (ESPT) process for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione (D3HF) is investigated based on a time-dependent density functional theory (TDDFT) method. The intramolecular hydrogen bonds of D3HF (O-1-H-2 center dot center dot center dot O-3 and O-4-H-5 center dot center dot center dot O-6) are demonstrated to be strengthened in the first excited state, which provides the possibility for an ESPT process. Frontier molecular orbitals (MOs) indicate the nature of the intramolecular charge transfer. The corresponding Mulliken's charge distribution and natural bond orbital (NBO) analysis as well as the Wiberg bond order can be used as reasonable evidence that the ESPT process occurs due to charge transfer. The reduced dimensionality potential energy surfaces (PESs) of the S-0 and S-1 states have been constructed to explain whether a single or double proton transfer process occurs. The heights of potential barriers among the local minima on the S1 PES indicate that an excited-state single proton transfer mechanism occurs for D3HF. In turn, through the process of radiative transition, the single proton-transfer SPT-D3HF structure returns to the ground state with 582.5 nm fluorescence. Eventually, the almost negligible low barrier facilitates a reversed GSIPT process.
机译：2,8-二苯基-3,7-二羟基-4H，6H-吡喃并[3,2-g]-色烯-4,6-二酮（D3HF）的激发态质子转移（ESPT）过程的动态整体视角）是基于时变密度泛函理论（TDDFT）方法进行研究的。 D3HF的分子内氢键（O-1-H-2中心点中心点中心点O-3和O-4-H-5中心点中心点中心点O-6）被证明在初次激发时得到增强状态，这为ESPT流程提供了可能性。前沿分子轨道（MOs）表示分子内电荷转移的性质。相应的Mulliken的电荷分布和自然键轨道（NBO）分析以及Wiberg键阶可以用作合理的证据证明ESPT过程是由于电荷转移而发生的。 S-0和S-1状态的降维势能面（PES）已被构造来解释是发生单质子传递过程还是双质子传递过程。 S1 PES上局部极小值之间的势垒高度表明D3HF发生了激发态单质子转移机制。继而，通过辐射跃迁过程，单个质子转移SPT-D3HF结构返回到具有582.5 nm荧光的基态。最终，几乎可以忽略的低势垒促进了逆转的GSIPT过程。

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