以噻吩苯基喹啉为主配体的铱(Ⅲ)配合物磷光性能的理论研究

采用密度泛函理论和二次响应含时密度泛函理论的方法,研究了以噻吩苯基喹啉为主配体的两种磷光铱(Ⅲ)配合物的磷光性能.其中一个是实验已报道配合物,能发出红色磷光;另一个是将次配体替换为1,3,4-噁二唑衍生物后新设计的配合物.从计算的磷光光谱可看出,新设计的配合物比实验配合物的光谱红移了31 nm,是潜在的深红色磷光材料.进而用定量的方法计算了辐射跃迁速率常数,用定性的方法预测了非辐射跃迁速率常数.预测非辐射跃迁速率常数时不仅考虑了与温度无关的非辐射跃迁,也考虑了与温度有关的非辐射跃迁.结果表明,新设计的铱(Ⅲ)配合物的辐射跃迁速率常数和非辐射跃迁速率常数都比实验配合物的大.     

水杨醛乙酰腙席夫碱作为Al3+荧光探针分子的理论研究

用密度泛函理论和含时密度泛函理论研究了实验上合成的一种基于水杨醛席夫碱的Al~(3+)荧光探针的性质.通过优化探针分子及其与Al~(3+)形成的配合物可能存在的异构体的几何结构,并模拟各异构体的电子吸收光谱,找到了最可能存在的异构体.最后模拟了它们的荧光光谱,进一步验证了前面推测的异构体的正确性,加深了人们对这一探测过程的认识.     

New Geiger-Nuttall law for two-proton radioactivity

In the present work,a two-parameter empirical formula is proposed,based on the Geiger-Nuttall law,to study two-proton( 2p )radioactivity.Using this formula,the calculated 2p radioactivity half-lives are in good agreement with the experimental data as well as with calculated results obtained by Goncalves et al.[Phys.Lett.B 774,14(2017)]using the effective liquid drop model(ELDM),Sreeja et al.[Eur.Phys.J.A 55,33(2019)]using a four-parameter empirical formula,and Cui et al.[Phys.Rev.C 101:014301(2020)]using a generalized liquid drop model(GLDM).In addition,this two-parameter empirical formula is extended to predict the half-lives of 22 possible 2p radioactivity candidates with 2p radioactivity released energy Q_2p>0 ,obtained from the latest evaluated atomic mass table AME2016.The predicted results are highly consistent with those obtained using other theoretical models such as the ELDM,GLDM and four-parameter empirical formula.     

Systematic study of two-proton radioactivity within a Gamow-like model

In this study,based on the Gamow-like model,we systematically analyze two-proton(2p) radioactivity half-lives of nuclei near or beyond the proton drip line.It is found that the calculated results can reproduce experimental data well.Furthermore,using this model,we predict the half-lives of possible 2p radioactivity candidates whose 2p radioactivity is energetically allowed or observed but not yet quantified in the latest table of evaluated nuclear properties,i.e.,NUBASE2016.The predicted results are in good agreement with those from other theoretical models and empirical formulas,namely the effective liquid drop model(ELDM),generalized liquid drop model(GLDM),Sreej a formula,and Liu formula.     

An improved α-decay energy formula for heavy and superheavy nuclei

Based on the liquid-drop model and using the first derivative of the normalized Gaussian function to consider the shell correction, a simple α-decay energy formula is proposed for heavy and superheavy nuclei. The values of corresponding adjustable parameters are obtained by fittingα-decay energies of 209 nuclei ranging from Z = 90 to Z = 118 with N ≥ 140. The calculated results are in good agreement with the experimental data. The average and standard deviations between the experimental data and...     

理论预测Al3+与一种萘酚衍生物荧光探针分子形成配合物的结构

用量子化学方法研究了实验上合成的一种基于萘酚的Al~(3+)荧光探针分子L的性质.筛选出了L与Al~(3+)可能形成的配合物的几何结构,并通过电子吸收光谱和荧光光谱进行了验证.在该配合物中,L与Al~(3+)的络合比为2∶2;Al~(3+)采用六配位的结构;与萘环相连的氧原子形成氧桥,将两个Al~(3+)连接起来.最后研究了L与Al~(3+)生成不同配比化合物的反应焓变和吉布斯自由能变.结果表明,L与Al~(3+)的络合比为2∶2时反应焓变和吉布斯自由能变最负,反应最可能发生.这一工作加深了人们对这一识别过程的理解.