摘要
提出一个新的原子描述符—原子距边矢量（μ）来表达碳原子在烷烃中所处环境信息，用该矢量和三键数作为参数与烷烃碳原子（含２～９个碳原子共６３个烷烃分子，计３２６个不等价碳原子）的１３ＣＮＭＲ化学位移相关联，得到的多元线性回归分析结果为：标准偏差Ｓ仅０．９６２９ｐｐｍ，相关系数Ｒ为０．９９５７．用所得线性方程预测得精度为：误差在１．０，１．５和２．０ｐｐｍ以内的分别占８３％，９０％和９５％．
A set of novel atom descriptor called as Distance Edge Vector (μ) was developed, which expressed the total information about the carbon atom disposition with respect to one another in alkanes. By taking the Distance Edge Vector(μ) and the path counts of length three C C bonds (P 3) apart from the given carbon atom as parameters, the multiple linear regression analysis between these parameters and the 13 C NMR chemical shifts of all alkanes bearing one to nine carbon atoms (64 compounds including 326 different chemical shifts for topologically nonequivalent positions in alkanes) was curried out. The obtained result was: the standard deviation S is only 0.9629ppm and the correlation coefficient R is 0.9957. Using the linear regression analysis equation, we got precision of prediction: for 83% (90% and 95%) of the shifts, the difference between the experimental and predicted values was less than 1.0ppm (1.5ppm and 2.0ppm respectively).
出处
《波谱学杂志》
CAS
CSCD
北大核心
1998年第4期347-353,共7页
Chinese Journal of Magnetic Resonance
关键词
核磁共振谱
化学位移
距边矢量
三键数
烷烃
C NMR Spectrometry, Carbon atom chemical shift, Distance Edge Vector, Path counts of length three bounds (P 3), Alkanes
