为了丰富过硫化氢分子和过硫化氢一价阳离子的电子基态和激发态的信息,采用量子化学中密度泛函理论的B3LYP方法,使用6-311++g(3df,3pd)基组,对其进行了研究。计算得到了过硫化氢分子HSSH基态和过硫化氢离子HSSH+基态及激发态的平衡构型...为了丰富过硫化氢分子和过硫化氢一价阳离子的电子基态和激发态的信息,采用量子化学中密度泛函理论的B3LYP方法,使用6-311++g(3df,3pd)基组,对其进行了研究。计算得到了过硫化氢分子HSSH基态和过硫化氢离子HSSH+基态及激发态的平衡构型、光谱常数、总能量和零点振动能。计算表明:过硫化氢中性分子是长对称陀螺分子,二面角为90.66°,具有C_2对称性,而过硫化氢离子HSSH+有顺式(二面角为0°)和反式(二面角为180°)两种稳定的异构体,反式结构基态能量比顺式结构基态能量低0.129 e V;此外计算还得到了过硫化氢离子HSSH+两种异构体的基态和激发态的电子结构。展开更多
Hydrogen sulfide(H_2S)has been found to be the third most important endogenous gaseous signaling molecule after nitric oxide(NO)and carbonic oxide(CO)and plays crucial roles in living organisms and biological systems....Hydrogen sulfide(H_2S)has been found to be the third most important endogenous gaseous signaling molecule after nitric oxide(NO)and carbonic oxide(CO)and plays crucial roles in living organisms and biological systems.Here we use aggregation-induced emission(AIE)of a small organic molecule(TPE-indo)to detect H_2S in both solution and living cells.TPE-indo can target mitochondria and aggregate to fluoresce,which can serve as a sensor for monitoring H_2S in the mitochondria.We regulate the fluorescence of AIE molecules by tuning the viscosity of the solution to form TPE-indo nanoparticles,constructing a probe for H_2S with good selectivity and high sensitivity.The nucleophilic addition of HS-to the TPE-indo is crucial for the rapid H_2S detection.The imaging and analysis of H_2S in mitochondria of living cells with the probe demonstrate potential biological applications.展开更多
文摘为了丰富过硫化氢分子和过硫化氢一价阳离子的电子基态和激发态的信息,采用量子化学中密度泛函理论的B3LYP方法,使用6-311++g(3df,3pd)基组,对其进行了研究。计算得到了过硫化氢分子HSSH基态和过硫化氢离子HSSH+基态及激发态的平衡构型、光谱常数、总能量和零点振动能。计算表明:过硫化氢中性分子是长对称陀螺分子,二面角为90.66°,具有C_2对称性,而过硫化氢离子HSSH+有顺式(二面角为0°)和反式(二面角为180°)两种稳定的异构体,反式结构基态能量比顺式结构基态能量低0.129 e V;此外计算还得到了过硫化氢离子HSSH+两种异构体的基态和激发态的电子结构。
基金the National Basic Research Program of China(2011CB933201,2012AA022703)the National Natural Science Foundation of China(21222502,91213305)+1 种基金Youth Innovation Promotion Association(CAS),the CAS/SAFEA International Partnership Program for Creative Research Teamsthe“Strategic Priority Research Program”of the Chinese Academy of Sciences(XDA09030305)
文摘Hydrogen sulfide(H_2S)has been found to be the third most important endogenous gaseous signaling molecule after nitric oxide(NO)and carbonic oxide(CO)and plays crucial roles in living organisms and biological systems.Here we use aggregation-induced emission(AIE)of a small organic molecule(TPE-indo)to detect H_2S in both solution and living cells.TPE-indo can target mitochondria and aggregate to fluoresce,which can serve as a sensor for monitoring H_2S in the mitochondria.We regulate the fluorescence of AIE molecules by tuning the viscosity of the solution to form TPE-indo nanoparticles,constructing a probe for H_2S with good selectivity and high sensitivity.The nucleophilic addition of HS-to the TPE-indo is crucial for the rapid H_2S detection.The imaging and analysis of H_2S in mitochondria of living cells with the probe demonstrate potential biological applications.
