基于脂肪族羧酸^(13)C NMR的QSPR模型的建立

Establishment of a QSPR model based on the aliphatic carboxylic acid of ^(13)C

利用了量化计算的方法构建新型局部偶极参数(A_(φ)),引入传统半经验电拓扑指数(I_(SET)),并使用双参数对脂肪族羧酸^(13)C NMR进行相关性研究。运用双参数所计算的^(13)C NMR拟合方程为δ_(C)=-0.68.22I_(SET)+27.3344 Aφ。相关系数R=0.9817,F=1739.12,n=140,结果表明,相比于传统的基于半经验数学方法计算的脂肪族羧酸羰基、烷基相关参数,半经验电拓扑指数(I_(SET))和新型局部偶极参数(A_(φ))对于脂肪族羧酸^(13)C NMR拟合效果更加显著,且此双参数的计算方法能够将羰基碳原子和烷基碳原子整合在一起,这是传统经验数学方法不可替代的。

A new local dipole parameter(A_(φ))was constructed by quantitative calculation,and the traditional semi-empirical electrical topological index(ISET)was introduced to study the correlation of the ^(13)C NMR using two parameters,whose^(13)C NMR could be described as:δ_(C)=-0.68.22I_(SET)+27.3344Aφ.The correlation coefficients were R=0.9817,F=1739.12,and n=140.The results showed that compared with the traditional carboxylic acid and alkyl-related parameters based on semi-empirical mathematical method,the semi-empirical electrical topological index(I_(SET))and the new local dipole parameter(A_(φ))were more effective for the carboxylic acid^(13)C NMR fitting,and the dual-parameter calculation method could integrate the base carbon atoms and the alkyl carbon atoms together,which was irreplaceable by the traditional empirical mathematical method.