期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
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
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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 -
DOI：
Hel Ultraviolet Photoelectron Spectroscopy and Quantum Chemistry Studies on 2-Phenyl Quinoxaline and 2, 3-Diphenyl Quinoxaline
摘要/Abstract
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Gauss94程序的RHF/321G基组优化几何构型，并采用RHF/631G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。
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.