In this work, using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we theoretically explore the excited state dynamical process about a novel DHDA-23-00 system [Phys. Chem. Chem. Phys. 19 (2017) 28641-28646]. Combining electrostatic potential surface (EPS) and the reduced density gradient (RDG) methods, we can affirm the two intramolecular hydrogen bonds (O1-H2⋯O3 and O4-H5⋯O6) should be formed in the S₀ state for DHDA-23-00. Exploring primary chemical structural changes (bond lengths and bond angles involved in hydrogen bonds) upon the photo-excitation, we verify these two hydrogen bonds are strengthening in the S₁ state. In view of the infrared (IR) vibrational spectra, the phenomenon of strengthening O1-H2⋯O3 and O4-H5⋯O6 can be confirmed once again. Analyses about frontier molecular orbitals (MOs) in the excitation process, it can be found charge redistribution around hydroxide radical moiety could play important roles in enhancing intramolecular hydrogen bonds O1-H2⋯O3 and O4-H5⋯O6. Given this kind of charge transfer may facilitate excited state proton transfer (ESPT) process, we construct the potential energy surfaces (PESs) along with two hydrogen bonds to provide the excited state dynamical overall perspective. For DHDA-23-00, even though the charge transfer supports the ESPT process in acetonitrile solvent, excited state potential energy barriers confirm ESPT reaction does not occur for DHDA-23-00 system that is consistent with experimental phenomenon.

在这项工作中，我们使用密度泛函理论（DFT）和时变密度泛函理论（TDDFT）方法，从理论上探索了关于新型DHDA-23-00系统的激发态动力学过程。化学 化学 物理 19（2017）28641-28646]。结合静电势面（EPS）和降密度梯度（RDG）方法，我们可以确定DHDA-23的两个分子内氢键（O1-H2⋯O3和O4-H5⋯O6）应在S ₀状态下形成-00。探索光激发后的主要化学结构变化（氢键涉及的键长和键角），我们验证了这两个氢键在S _1中均得到加强状态。鉴于红外（IR）振动光谱，可以再次确认增强O1-H2⋯O3和O4-H5⋯O6的现象。分析激发过程中的前沿分子轨道（MOs），可以发现氢氧根附近的电荷重新分布在增强分子内氢键O1-H2⋯O3和O4-H5⋯O6方面起着重要作用。鉴于这种电荷转移可以促进激发态质子转移（ESPT）过程，我们构造势能表面（PES）以及两个氢键以提供激发态动力学的整体视角。对于DHDA-23-00，即使电荷转移在乙腈溶剂中支持ESPT工艺，