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报道了醌及苯并酸酐等系列二碳基化合物的气相HeI紫外光电子能谱.对各体系利用Gaussian94程序RHF/3-21G进行了构型优化,对得到的优势构型采用STO-6G基组进行了轨道计算.并结合计算结果对各分子体系的UPS谱进行了分析指认.计算结果分析显示:标题化合物的第一个电离峰均是由苯环部分的共轭π键电子电离及羰基的孤对电子电离引起的,且化合物的IP_1值随羰基在HOMO轨道中权重的增大而增大.各化合物的第二、三谱带都与羰基不同类型的孤对电子峰相关联.说明羰基为此类化合物的特征基团.且分子的对称性越高,羰基的孤对电子峰n~-和n~+的平均值越大,分裂值也越大.
The gas-phase HeI ultraviolet photoelectron spectroscopy of quinonedicarboxylic acid and benzoic acid anhydride series was reported.Using the Gaussian94 program RHF / 3-21G, the configuration of the system was optimized and the STO-6G basis set The orbital calculations were carried out and the UPS spectra of the various molecular systems were analyzed and identified.Analysis of the calculated results showed that the first ionization peak of the title compound was generated by the electron ionization of the π bond of the benzene ring and the carbonyl Lone pair electron ionization, and the compound IP_1 value increases with the increase of carbonyl weight in the HOMO orbit.The second and third bands of each compound are associated with different types of lone pair electrons of the carbonyl group, indicating that carbonyl Is the characteristic group of these compounds, and the higher the symmetry of the molecule, the larger the average of the lone pair electron peaks n ~ - and n ~ + of the carbonyl group, the greater the split value.