稳定直线型硝酮-O_2^(-·)加合物的构型因素解析  

Analysis of Configurations of Stable Spin Adducts of the O_2^(-·) Linear Nitrones

作　　者：纪艺琼[1] 王曌燚[1] 王兰芬[1] 包鹏[1] 刘扬[1] 

机构地区：[1]中国科学院化学研究所分子动态与稳态结构国家重点实验室,北京100190

出　　处：《高等学校化学学报》2008年第9期1801-1803,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:30570446)资助

摘　　要：Six linear nitrones,three DBN derivatives and their phosphoryl analogues,were first synthesized in this article,and the structures of their O-·2-spin trapping products,the nitroxides,were theoretically and experimentally analyzed.The theoretical calculations on the optimized geometries of the spin adducts,using DFT method at B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level,demonstrated that both the intromolecular H-bonds and their internal rotations around C—N bond are the key factors for stabilizing the spin adducts.Six linear nitrones, three DBN derivatives and their phosphoryl analogues, were first synthesized in this article, and the structures of their O2^- -spin trapping products, the nitroxides, were theoretically and experimentally analyzed. The theoretical calculations on the optimized geometries of the spin adducts, using DFT method at B3LYP/6-311 ＋ G （ d, p ）//B3LYP/6-31 G （d） level, demonstrated that both the intromolecular H-bonds and their internal rotations around C-N bond are the key factors for stabilizing the spin adducts.

关 键 词：自由基捕获 超氧加合物 直线型硝酮 密度泛函理论 电子自旋共振 

分 类 号：O623.715[理学—有机化学]