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采用密度泛函理论的B3LYP泛函和单激发组态相关方法(CIS)在6-31+G*基组水平下分别优化了四氢二嵌萘衍生物(THP)基态和第一单重激发态的结构,并在此基础上利用含时密度泛函理论计算了THP在不同环境中的电子结构和光谱性质.溶剂效应采用连续极化介质模型(PCM)计算.结构分析发现在酸性环境中,基态时THP二甲氨基上的N原子容易质子化.计算结果表明,尽管THP的第一单重激发态是一个电荷转移态,但是它本身并不发射双荧光.在酸性溶剂中,THP的双峰发射来源于两种物质:跃迁能为2.71eV的发射峰由激发的THP发射,而3.69eV的发射峰则来源于质子化的THP.根据计算结果,我们建议了THP在酸性溶剂中的激发与驰豫途径.理论预测的吸收和发射光谱与实验结果一致.
The B3LYP functional theory of density functional theory (DFT) and single-excitation configuration-related method (CIS) were used to optimize the ground state of THH and the first singlet excitation at 6-31 + G * State electronic structure and spectroscopic properties of THP in different environments were calculated based on the time-dependent density functional theory.The solvent effect was calculated by continuous polarization model (PCM) .The structural analysis found that in the acidic environment , The N atoms on the THP dimethylamino group are easily protonated in the ground state, and the calculated results show that THP, although not in itself, emits THP even though the first single-excited state is a charge-transfer state Bimodal emission comes from two substances: the emission peak with a transition energy of 2.71 eV is excited by the excited THP, and the emission peak with a wavelength of 3.69 eV is derived from the protonated THP. Based on the calculation results, we suggest THP in acidic solvents Excitation and Relaxation Pathways The theoretically predicted absorption and emission spectra agree well with the experimental results.