【摘要】 首次报道了 1,2 ,3 ,4四氯邻苯二甲酸酐的气相HeI紫外光电子能谱 (UPS) .利用Gaussian 94程序RHF方法对其进行了计算指认 ,计算结果分析显示 ,此化合物的第 1个电离峰是由与苯环部分的共轭π键电子电离及羰基的孤对电子电离引起的 ,化合物的第 2 ,3谱峰与羰基的孤对电子峰相关联 ,说明羰基为此类化合物的特征基团 .经调整轨道指数的STO 6G基组是计算UPS的最好基组更多还原

【Abstract】 The HeI photoelectron spectroscopy of etra chloro o phathalic anhydride acid has been studied for the first time. To assign the spectra, RHF/3 21G optimization and RHF molecular orbital calculation has also been performed. The result shows that, the first ionization bond of this compound is related to the π bonds of the benzene ring and carbonyl, the second and third bond are related to the lone pair ionization of atom O. From these,the carbonyl is the characteristic group of this kind of etra chloro o phathalic anhydride acid.更多还原