从头算法在巴豆醛的双自由基反应CIDNP研究中的应用  

Application of ab initio calculation in photo-CIDNP investigation of croton aldehyde through biradical intermediate

作　　者：王命财[1] 郭洪玲[1] 严宝珍[1] 

机构地区：[1]北京化工大学理学院,北京100029

出　　处：《北京化工大学学报（自然科学版）》2003年第5期59-61,共3页Journal of Beijing University of Chemical Technology(Natural Science Edition)

基　　金：国家自然科学基金 (2 9975 0 0 2 )

摘　　要：采用量子化学从头算法对反应中自由基中间体的超精细耦合常数进行计算 ,结合化学诱导动态核极化(CIDNP)实验结果研究了巴豆醛与 2 氯 5 甲氧基对苯醌在溶剂中的紫外光诱导的 1,4双自由基反应历程。The quantum chemistry ab initio method was applied to calculate the hyperfine coupling constants (hfcc) of intermediate. The reaction routine of croton aldehyde through biradical intermediate under UV irradiation was investigated by associating the results of both calculation and chemically induced dynamic nuclear polarization(CIDNP) experiment.

关 键 词：从头算法 巴豆醛 CIDNP 1 4双自由基 

分 类 号：O641.12[理学—物理化学]