几种苄基哌嗪衍生物13C NMR的计算研究

摘要

本文分别采用量子化学从头算Hatree-Fock方法和密度泛函B3LYP方法在6-311G++基组水平下对几种苄基哌嚷衍生物的13C NMR作了计算研究.结果表明两种方法计算得到的各苄基哌嗪衍生物中C原子化学位移的计算值与实验值之间均近似存在线性关系,其中采用考虑了电子相关作用的密度泛函方法计算时,各化合物中碳原子的化学位移计算值与实验值更为接近.%The 13C NMR Chemical shifts of seven 1-benzyl-piperazine derivates were calculated by means of the Hartree-Fock( HF) and Becke-3-Lee-Yang-Parr( B3LYP)density functional theory methods at 6-311C++ level respectively. The comparison between the experimental chemical shifts and the theoretical results showed that both methods had good correlation,and the chemical shifts calculated by B3LYP method were more close to the responding experimental chemical shifts.