Solvent effects usually have an essential effect on excited-state intramolecular proton transfer (ESIPT) processes and fluorescence mechanism. This contribution presents new insights into a newly synthesized compound, namely, 10-hydroxy-11H-benzo [b]fluoren-11-one (10-HHBF), and its analogue 1-hydroxy-11H-benzo [b]fluoren-11-one (1-HHBF), which exhibit single-fluorescence properties in protic solvents (methanol, MeOH), using time-dependent density functional theory (TDDFT). The results established four schemes, namely, MeOH-1, MeOH-2, MeOH-3, and MeOH-4, for 1-HHBF and 10-HHBF in MeOH. Absorption and emission spectra showed that the 1-HHBF and 10-HHBF at the conformation MeOH-2, MeOH-3 and MeOH-4 were closer to the experimental values than those at the MeOH-1. Energy barriers indicate the possibility of the ESIPT and ESPT process in 1-HHBF and 10-HHBF under the four schemes. Moreover, reverse PT processes were easy to occur at the conformations of MeOH-2, MeOH-3, and MeOH-4 in the S₁ state. Given the single-fluorescence properties of 1-HHBF and 10-HHBF in the experiment, the conformation MeOH-1 was excluded. Therefore, our contribution proved that MeOH-2, MeOH-3, and MeOH-4 might exist in single fluorescence, and the hydrogen bond at the MeOH-2 position plays a decisive role, indicating the intermolecular hydrogen bonding interaction on the acceptor atom will have a more significant impact on the fluorescence properties of the substance.

溶剂效应通常对激发态分子内质子转移（ESIPT）过程和荧光机理具有至关重要的作用。这一贡献提供了对新合成化合物的新见解，即 10-羟基-11 H-苯并 [b] 芴-11-one (10-HHBF) 及其类似物 1-羟基-11 H-benzo [b]fluoren-11-one (1-HHBF)，使用时间相关密度泛函理论 (TDDFT)，在质子溶剂（甲醇、MeOH）中表现出单荧光特性。结果为MeOH中的1-HHBF和10-HHBF建立了四种方案，即MeOH-1、MeOH-2、MeOH-3和MeOH-4。吸收和发射光谱表明，在构象 MeOH-2、MeOH-3 和 MeOH-4 处的 1-HHBF 和 10-HHBF 比在 MeOH-1 处的更接近实验值。能源壁垒表明在四种方案下1-HHBF和10-HHBF中ESIPT和ESPT工艺的可能性。此外，在 S ₁中 MeOH-2、MeOH-3 和 MeOH-4 的构象处容易发生反向 PT 过程。状态。鉴于实验中 1-HHBF 和 10-HHBF 的单荧光特性，排除了构象 MeOH-1。因此，我们的贡献证明了 MeOH-2、MeOH-3 和 MeOH-4 可能存在于单一荧光中，并且 MeOH-2 位置的氢键起决定性作用，表明受体原子上的分子间氢键相互作用将对物质的荧光性质有更显着的影响。