在线阅读 --自然科学版 1999年3期《2-苯基喹喔啉和2, 3-二苯基喹喔啉的气相HeIUPS谱与量子化学研究》
2-苯基喹喔啉和2, 3-二苯基喹喔啉的气相HeIUPS谱与量子化学研究--[在线阅读]
陈瑞芝1, 郑世钧1, 孟令鹏1, 王殿勋2
1. 河北师范大学 化学系, 河北 石家庄 050091;
2. 中国科学院化学所 分子动态和稳态结构国家重点实验室, 北京 100080
起止页码: 360--364页
DOI:
摘要
首次报道了2苯基喹喔啉和2,3二苯基喹喔啉的气相HeI紫外光电子能谱,借助Gauss94程序的RHF/321G基组优化几何构型,并采用RHF/631G基组进行SCF分子轨道计算,依Koopman定理和谱带的特点对它们的UPS谱带给予指认,并通过对母体喹喔啉和两苯基取代分子电子结构的研究来寻找电离能变化的规律性。

Hel Ultraviolet Photoelectron Spectroscopy and Quantum Chemistry Studies on 2-Phenyl Quinoxaline and 2, 3-Diphenyl Quinoxaline
CHEN Rui-zhi1, ZHENG Shi-jun1, MENG Ling-peng1, WANG Dian-xun2
1. Department of Chemistry, Hebei Normal University, Shijiazhuang 050091, China;
2. Institute of Chemistry, Academia Sinica, Beijing 100080, China
Abstract:
Gas- phase HeI photoelectron spectra( UPS) on 2-phenyl quinoxaline and 2, 3-diphenyl quinoxaline are recorded for the first time. According to the configuration optimized at RHF/ 3-21G level, the SCF MO calculation on the two compounds are carried out at RHF/ 6-31G level. Photoelectron spectra are assigned by Koopman's theory correlating with the character of spectra bands, and the changing rules of ionization potentials( IPs) are found among quinoxaline and the two phenyl substituted quinoxaline through the studying of their electron structure.

收稿日期: 1998-5-20
基金项目: 河北省自然科学基金

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