摘要
提出了计算脂肪胺类化合物的15N NMR化学位移的经验公式:cδal(15N)=-380.2+ΣΔα+ΣΔβ+ΣΔγ+ΣΔδ+ΣC,结合最小二乘法通过线性回归得到了11种取代基参数,计算结果以133种化合物的133个15N NMR化学位移数据为样本点进行回归检验,置信度为99.5%,约有94.7%的15N NMR化学位移计算值的计算误差小于5.0(相对误差小于0.5%).
This paper provides an equation： δcal（^15N）=-380.2＋∑△α＋∑△β＋∑△γ＋∑△δ＋∑C for calculation of ^15N chemical shifts of substituted aliphatic amines. Eleven substituent parameters were obtained by linear least square regression analysis. The calcu- lated results were eheeked regressively by 133 ^15N NMR chemical shifts of 133 substituted aliphatie amines. The eonfidenee limit was 99.5 % and the ealeulating errors for about 94.7 % of the compounds were less than δ 5 （with relative errors of 0.5 %）.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2006年第2期225-240,共16页
Chinese Journal of Magnetic Resonance
基金
基金项目:陕西省自然科学基金资助项目(2003B17)
关键词
^15N
NMR
化学位移
取代基效应
脂肪胺
氨基
^15N NMR, chemical shift, substituent effect, aliphatic amines, amino group
