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2种PRODAN衍生物分子激发态氢键的理论计算
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作者 赵丹 刘洋 赵震 《沈阳师范大学学报(自然科学版)》 CAS 2019年第2期165-169,共5页
氢键是一种存在于溶质和溶剂之间非常重要的弱相互作用,对有机分子及生物体系的光化学性质有至关重要的影响。PRODAN(6-丙酰基-2-二甲基氨基萘)分子是一种微极性摩尔探针,主要用于研究膜和生物大分子的物理和化学性质,在有机溶剂中有较... 氢键是一种存在于溶质和溶剂之间非常重要的弱相互作用,对有机分子及生物体系的光化学性质有至关重要的影响。PRODAN(6-丙酰基-2-二甲基氨基萘)分子是一种微极性摩尔探针,主要用于研究膜和生物大分子的物理和化学性质,在有机溶剂中有较强的荧光响应。主要采用了密度泛函理论(DFT)方法和含时密度泛函理论(TDDFT)方法,研究了PRODAN衍生物1a和3a分子在气相中的单体以及其在甲醇溶液中所形成的氢键复合物在基态和激发态的氢键性质。通过对分子在不同状态下的几何结构、电子光谱和氢键结合能的计算结果对比分析,可以确定PRODAN衍生物1a和3a分子在甲醇溶液中的激发态氢键作用更强,同时PRODAN衍生物1a和3a分子在甲醇溶液中光谱信号的明显增加也是由于分子间氢键作用的影响。 展开更多
关键词 prodan衍生物 含时密度泛函理论 激发态 氢键 电子光谱
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Dual excited state deactivation pathways in TPZ2:A centrosymmetric dye with both high fluorescence and triplet state quantum yield
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作者 Menghui Jia Zhongneng Zhou +1 位作者 Meng Lv Jinquan Chen 《Chinese Chemical Letters》 SCIE CAS CSCD 2018年第10期1486-1488,共3页
In this letter, excited state dynamics of TPZ2, a centrosymmetric PRODAN dye, has been studied by using several time-resolved spectroscopy techniques. Fluorescence quantum yield of TPZ2 is found to be 0.50 in both ace... In this letter, excited state dynamics of TPZ2, a centrosymmetric PRODAN dye, has been studied by using several time-resolved spectroscopy techniques. Fluorescence quantum yield of TPZ2 is found to be 0.50 in both acetonitrile and ethanol solution. The radiative decay rate of the excited state of TPZ2 is determined to be 2.0×10^8 s^-1. Meanwhile, highly efficient triplet state and singlet oxygen generation have been observed in TPZ2 and the intersystem crossing(ISC) rate is determined to be 2.0×10^8s^-1. The almost identical ISC and non-radiative decay rates indicate that ISC is the only non-radiative decay pathway in TPZ2. Thus, dual excited state(S1) deactivation mechanism(50/50, fluorescence/ISC) of TPZ2 is proposed.Because of this unique property, TPZ2 has the potential to be used as biocompatible imaging and photodynamic therapy agent in the same time. 展开更多
关键词 Centrosymmetric prodan dye Excited state dynamics Femtosecond transient absorption Intersystem crossing Single oxygen generation
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