Ab initio STUDIES ON NITROXYL RADICAL MODELS OF ORGANIC FERROMAGNETS

• 作 者: 李加波 张乾二
• 机 构: Department of Chemistry, Xiamen University, Xiamen 361005, PRCrrrrrrrrn,Department of Chemi
• 出 处: Science in China,Ser.B
• 发表日期: 1992年11期
• 关键词: conjugate topological ferromagnetic characterize struc orbital phenylene candida

The magnetic coupling between the unpaired spin of nitroxyl group (>N--O) and itsneighbor sp~2 carbon atom has been studied in detail by UHF/6--31G and MP4/6-31G methods.and a number of conjugate nitroxyl diradicals have also been studied by ab initio UHFmethod. A simple topological rule about the ferromagnetic coupling between two nitroxylgroups has been revealed by our calculation. Based on this rule as well as ab initio cal-culation, some nitroxyl radical models of organic ferromagnets (OFM) have been proposed,and the possible way of synthesis has also been suggested. Moreover, the ab initio UHF-crystal orbital (UHF--CO) method has been used to characterize the electronic band struc-ture of one of the models. The ab initio UHF--CO results show that this model is a verypromising candidate of OFM,

The magnetic coupling between the unpaired spin of nitroxyl group (> N- O) and its sparge sp ~ 2 carbon atom has been studied in detail by UHF / 6-31G and MP4 / 6-31G methods. And a number of conjugate nitroxyl A simple topological rule about the ferromagnetic coupling between two nitroxyl groups has been revealed by our calculation. Based on this rule as well as ab initio cal-culation, some nitroxyl radical models of organic ferromagnets (OFM ), the possible way of synthesis has also been suggested. Moreover, the ab initio UHF-crystal orbital (UHF-CO) method has been used to characterize the electronic band strucure of one of the models. The ab initio UHF - CO results show that this model is a verypromising candidate of OFM,