采用计算化学法研究卟啉与O2之间的化学反应  

Research on Chemical Reactions Between Porphyrin and O2 by Computational Chemistry

作　　者：邢波[1] 

机构地区：[1]北京市理化分析测试中心,北京100089

出　　处：《现代科学仪器》2014年第1期146-148,共3页Modern Scientific Instruments

摘　　要：经研究，卟啉是一种具有大平面结构的有机物，适于进行光化学反应，但不同于光合作用，且在卟啉上也有光驱动电作用（光电效应）。光作用在卟啉上，使卟啉分子由基态跃迁至激发态。建立了卟啉也消耗O2的观点。通过卟啉分子轨道计算，得到了其分子轨道能级。这些理论值说明了卟啉发生的光化学作用。这样，卟啉的化学性质就会更加得到关注。The porphyrin is a kind of organism having large fiat area,and it is suitable for undergoing photochemistry reactions differing from photosynthesis,and it has light-induced electric effect （photoelectric effect）.When the light acts on porphyrin,it might let porphyrin transit from the ground state to the excited states.The point of view of porphyrin consuming O2 was established.Based on the computation of molecular orbitals of porphyrin,the energy levels were obtained.The theoretical values illustrated the chemical reactions caused by porphyrin.Thus more attentions for the chemical properties of porphyrin will be paid.

关 键 词：计算化学 卟啉 光化学反应 

分 类 号：TP31[自动化与计算机技术—计算机软件与理论]