In this present work, adopting density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we theoretically research the excited state dynamical process about two imide compound N-cyclohexyl-3-hydroxyphthalimide (3HNHPI) and 3,6-Dihydroxy-N-cyclohexylphthalimide (DHNHPI). We find the intramolecular hydrogen bonds in these two systems should be strengthening in the S₁ state, which may trigger excited state intramolecular proton transfer (ESIPT) reaction. Analysis about charge redistribution implies the tendency of ESIPT reaction for both 3HNHPI and DHNHPI. However the constructed potential energy surfaces confirm that the ESIPT process should occur for 3HNHPI rather than DHNHPI molecule, which is consistent with previous experiment [Phys. Chem. Chem. Phys. 17 (2015) 30659–30669]. Via transition state (TS) theory, we successfully account for the vague explanation in previous work and clarify that why the proton transfer reaction missing for DHNHPI in the S₁ state.

在本工作中，我们采用密度泛函理论（DFT）和时变密度泛函理论（TDDFT）方法，从理论上研究了两种酰亚胺化合物N-环己基-3-羟基邻苯二甲酰亚胺（3HNHPI）和3,6的激发态动力学过程。 -二羟基-N-环己基邻苯二甲酰亚胺（DHNHPI）。我们发现这两个系统中的分子内氢键应在S _1中增强状态，这可能会触发激发态分子内质子转移（ESIPT）反应。有关电荷再分布的分析表明3HNHPI和DHNHPI都有ESIPT反应的趋势。然而，所构造的势能表面证实了3HNHPI而不是DHNHPI分子应发生ESIPT过程，这与先前的实验一致。化学 化学 物理 17（2015）30659–30669]。通过过渡态（TS）理论，我们成功地解释了先前工作中的模糊解释，并阐明了为什么在S ₁状态下DHNHPI缺少质子转移反应的原因。