期刊论文

Dai Yi-Min

中文

分析化学

0253-3820

2009

37

12

1754-1758

10.3321/j.issn:0253-3820.2009.12.009

20775010,50803008:国家自然科学基金 863;2008AA05Z405:国家高技术研究发展计划（863计划） 2008GK3063:湖南省科技攻关计划 No.09C066:湖南省教育厅科学研究项目

本校为第一且通讯机构

用新颖的原子拓扑矢量Y_C、原子平衡电负性q_e、结构信息参数[N_H~i(i=α,β)]和γ校正参数对63个无环饱和脂肪醇的局部化学微环境进行了结构表征,并对化合物~(13)C NMR化学位移进行了QSSR研究.采用偏最小二乘回归得到模型的复相关系数R和标准偏差S分别为0.9915和2.4827;对353个碳原子~(13)C NMR化学位移的实验值与计算值的平均绝对误差仅为2.01×10~(-6).同时,采用留分法(Leave-molecule-out)和外检验方法测试模型的内部稳定性和外部预测能力.与文献结果比较,本研究所用参数少,且计算简便.

A newly developed topological vector of atom Y-c equilibrium electro-negativity of atom q(1), molecular structural information parameter [N-H(i) (i = alpha, beta)] and gamma calibration parameter were used to describe the local chemical microenvironment of 63 acyclic alcoholic compounds. Quantitative structural spectrum relationships (QSSR) was systematically made on relationship between C-13 NMR chemical shifts of 353 carbon atoms and their molecular structure descriptors. By partial least square regression (PLS), the statistical results indicated that the model con-elation coefficient and st...