在线阅读 --自然科学版 2003年4期《1,2,3,4-四氯邻苯二甲酸酐的UPS及量子化学研究》
1,2,3,4-四氯邻苯二甲酸酐的UPS及量子化学研究--[在线阅读]
李晓艳, 鲁彬, 孟令鹏, 郑世钧
河北师范大学化学学院, 河北石家庄 050016
起止页码: 380--381,409页
DOI:
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Gaussian94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.

HeI Photoelectron Spectroscopy Studies and Theoretical Studies of the Series of Etra-chloro-o-phathalic Anhydride Acid
LI Xiao-yan, LU Bin, MENG Ling-peng, ZHENG Shi-jun
College of Chemistry, Hebei Normal University, Hebei Shijiazhuang 050016, China
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.

收稿日期: 2002-10-8
基金项目: 河北省自然科学基金资助课题(298171)

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