摘要
将开链烷烃的１３Ｃ化学位移与分子中１３Ｃ核邻近原子上的电子集居数及１３Ｃ原子的局部空间能相关联，对１４个典型烷烃分子中的７２个碳原子的数据用逐步回归方法进行处理，所得结果表明：１３Ｃ化学位移与上述诸因子间存在明显的线性关系．７２个碳原子的１３Ｃ化学位移预报值的均方根偏差为０．８３５ｐｐｍ，最大偏差为２．２３２ｐｐｍ．
The 13 C chemical shifts in acyclic aliphatic hydrocarbon molecules were correlated to the electron populations at the neibouring atoms and to the local steric energies of the considered 13 C atoms. Data of 72 13 C atoms included in 14 typical molecules have been treated by the step regression method. The final obtained regression equation and the values of all relevant statistic quantities show an evident linear relation between the 13 C chemical shift and the other mentioned factors. The ovarall root mean square deviation of the predicted 13 C chemical shift values is 0.835ppm and the maximun deviation is 2.232ppm.
出处
《波谱学杂志》
CAS
CSCD
北大核心
1998年第4期363-370,共8页
Chinese Journal of Magnetic Resonance
基金
国家教委博士点基金
关键词
烷烃
化学位移
开链烷烃
统计分析
逐步回归
C Chemical shifts, Acyclic aliphatic hydrocarbon, Step regression, Electronic effect, Steric effect
