摘要
报道了9种新合成的苄基哌嗪衍生物的13C NMR化学位移数据,在B3LYP/6-31g(d)水平上全优化计算了其量子化学结构参数.探讨了取代基对13C NMR化学位移的影响.回归分析及显著性检验表明,根据原子的价电子数和电荷,能够很好地解释化学位移与取代基之间的变化规律,且能够较好地考虑共轭效应的影响.
^13C NMR chemical shifts of nine new synthesized l-benzyl-piperazine was reported. The electronic structures were completely optimized and calculated at B3LYP/6- 31g（d） level. The effect of substituent on ^13C NMR was discussed. Regression analysis and test of significance showed that it can well interpret the relationship between substituent and ^13C NMR based on the number of valence electrons and mulliken charge, and interpret the contribution of conjugated effect,
出处
《郑州轻工业学院学报（自然科学版）》
CAS
2006年第2期6-9,共4页
Journal of Zhengzhou University of Light Industry:Natural Science
基金
河南省教育厅创新人才工程资助项目
关键词
苄基哌嗪
B3LYP
化学位移
价电子数
电荷
1-benzyl-piperazine
B3LYP
chemical shifts
valence electrons
mulliken charge
