【摘 要】
：
首次报导1,2,5 噻二唑衍生物3 氯 1,2,5 噻二唑(A)和3,4 二氯 1,2,5 噻二唑(B)化合物的紫外光电子能谱 (UPS).谱带的指认建筑在对谱带形状、相对强度、实验电离能 (IPs)的
【机 构】
：
分子动态与稳态结构国家重点实验室中国科学院化学研究所!北京100080,分子动态与稳态结构国家重点实验室中国科学院化学研究所!北京100080,分子动态与稳态结构国家重点实验室中国科学院化学研究所!北
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首次报导1,2,5 噻二唑衍生物3 氯 1,2,5 噻二唑(A)和3,4 二氯 1,2,5 噻二唑(B)化合物的紫外光电子能谱 (UPS).谱带的指认建筑在对谱带形状、相对强度、实验电离能 (IPs)的分析以及对研究分子的Gaussian94STO 6G从头计算电离能( -εi).化合物BUPS谱带的IPs比相应的化合物A的IPs均低,这归结为B分子中两个取代Cl原子上电子的拥挤效应.计算的B的总能量(Etol= -1501.1a.u.)比A分子(Etol= -1042.2a.u.)的低 ,也表明B有较高的热解能 ,这与其热解产生星际物种的结果相一致.
The first report of 1,2,5 thiadiazole derivatives 3 chloro 1,2,5 thiadiazole (A) and 3,4 dichloro 1,2,5 thiadiazole (B) compounds by UV-Vis spectroscopy (UPS) ). The band designation was calculated ab initio ionization energy (-εi) for the analysis of spectral shape, relative intensity, experimental ionization energies (IPs), and for the studied molecule, Gaussian94STO 6 G. The IPs of the BUPS bands of the compounds were higher than those of the corresponding compounds The IPs of A are all low, which is attributed to the crowding-in effect of electrons on two substituted Cl atoms in B. The calculated total energy of B (Etol = -1501.1 au) is lower than that of A (Etol = -1042.2 au) and also This indicates that B has a higher pyrolysis energy, which is consistent with the result of pyrolysis of interstellar species.
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