摘要
定义了烷烃分子中碳原子的平衡电负性 (AEE) ,用平衡电负性和NiH(i=0 ,α ,β ,γ)和NjC( j =α ,β ,γ) 结构信息参数研究了烷烃的1 3CNMR化学位移模型 .结果表明 ,烷烃1 3CNMR化学位移 (CS)可用下式来定量描述 :CS =- 1 736.776+ 755.1 1 8AEE + 5.2 539N0H + 1 .8837NβH - 0 .2 0 66NγH 用上式估算了 99个碳原子的化学位移 ,标准差为 0 .9861ppm ,平均绝对误差 0 .78ppm ,预测值与实验值十分吻合 .
In this paper, the atomic equilibrium electronegativity in a molecule has been defined and the model of \{\}\+\{13\}C NMR chemical shifts of alkanes has been studied with the atomic equilibrium electronegativity and the structural information parameters N\+i \-H (i=0,α,β,γ) and N\+j \-C (j=α,β,γ) . The results indicate that the \+\{13\}C NMR chemical shifts of alkanes can be described as follows:CS=-1736.776+755.118AEE+5.2539N\+0\- H +1.8837N\+β\- H -0.2066N\+γ\- H By the use of the formula the chemical shifts of 99 carbon atoms are predicated, and the standard error is only 0.9861ppm. The average absolute error is 0.78ppm, The calculated values conform very much to the observed values. \;
出处
《波谱学杂志》
CAS
CSCD
北大核心
2001年第1期45-50,共6页
Chinese Journal of Magnetic Resonance
基金
湖南省教育厅资助项目!(0 0C1 78)
