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- W2783275436 abstract "用密度泛函B3LYP方法对3-（3’-吡啶基）-6-芳基-1，2，4-三唑并【3，4-b】-1，3，4-噻二唑衍生物（芳基为苯基、3-吡啶基和苯乙烯基）进行基态几何构型全优化，计算分子的电离势，P和电子亲和势EA等相关能量，并用Zemer间略微分重叠（ZINDO）和含时密度泛函（TDDFT）方法计算吸收光谱，用单组态相互作用方法（CIS）优化三种化合物分子的S激发态结构，分析其能量与发射光谱的关系，计算溶剂中分子的吸收和发射光谱，并与实验结果对照．计算结果表明，从3-（3’-吡啶基）-6-苯基-1，2，4-三唑并[3，4-b]—1，3，4-噻二唑分子（化合物A）到3-（3’-吡啶基）-6-（3’-吡啶基）-1，2，4-三唑并[3’4-bl—1，3，4-噻二唑分子（化合物B）以及3-（3’-吡啶基）-6-对乙烯苯基-1，2，4-三唑并[3，4-b]-1,3，4-噻二唑分子（化合物C）的电子亲和势依次增大，愈米愈容易接受电子，吸收光谱和发射光谱红移．" @default.
- W2783275436 created "2018-01-26" @default.
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- W2783275436 date "2007-01-01" @default.
- W2783275436 modified "2023-09-24" @default.
- W2783275436 title "Properties at the Ground State and Excited State of 3-(3’-pyridyl)-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole Derivatives" @default.
- W2783275436 doi "https://doi.org/10.3866/pku.whxb20071124" @default.
- W2783275436 hasPublicationYear "2007" @default.
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