几种苄基哌嗪衍生物^(13)C NMR的计算研究  

Quantum chemistry investigation on ^(13)C NMR of several Benzyl-Piperazine derivatives

作　　者：黄东枫[1] 程玉红[1] 郭金福[1] 屈凌波[2] 

机构地区：[1]安阳师范学院化学化工学院,河南安阳455000 [2]河南工业大学,河南郑州450052

出　　处：《化学研究与应用》2011年第8期1036-1041,共6页Chemical Research and Application

基　　金：河南省科技攻关项目(082102270036)资助

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嗪衍生物的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 6-311G＊＊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.

关 键 词：苄基哌嗪衍生物 量子化学 13C NMR 

分 类 号：O641[理学—物理化学]