核自旋偶合常数^2JC-C-F的量子化学计算  

Semiempirical calculation of spin-spin coupling consants of indirectly bonded atoms of C-C-F

作　　者：赵颖[1] 邓嘉莉[1] 廖显威[1] 

机构地区：[1]四川师范大学化学学院,四川成都610066

出　　处：《化学研究与应用》2005年第3期332-334,共3页Chemical Research and Application

摘　　要：用密度泛函B3LYP方法,在6311G基组上对36个化合物进行构型优化、频率分析,计算了C C F的核自旋偶合常数2JC C F。由此拟合出一个基于该方法和相同水平上计算2JC C F的公式,选取四种化合物进行验证,计算值与文献值吻合。Geometric configurations of the 36·compounds were optimized by B3LYP of DFT method at the 6-311G level of quantum chemistry.Their nuclear spin-spin coupling constants of C-C-F bonds were also calculated by the same method,which can be used to set up a general equation for the calculation of spin-spin coupling constants.Furthermore,four compounds were chosen to verify the equation.The results are basically consistent with the experimental valuse.

关 键 词：核自旋偶合常数 密度泛函 B3LYP ^2JC-C-F 

分 类 号：O614.12[理学—无机化学]