摘要
应用半经验量子化学AM1方法和分子图形学技术获得了42种单酮类有机物分子的电子结构和几何结构参数,并将这些参数与它们在非极性固定相(SE-30柱)上的气相色谱保留值相关联,采用逐步回归分析方法,成功地建立了拟合度高、物理意义明确、预测能力强的气相色谱保留值-结构参数定量关系方程,找出了影响气相色谱保留值的主要结构因素.
42 ketone were calculated by semiempirical molecular orbital AM1 method and the technique of molecule graphics to acquire the parameters of electronic structures and geome-(tric) structures. The correlative quantitative model between the retention index of ketone and their quantum-chemical parameters was built by using multiple linear regression based on forward stepwise multiple regression techniques. The model have good fitness and strong predictivity. Principle structural factors that effect chromatographic retention value of 42 ketone were discussed.
出处
《分子科学学报》
CAS
CSCD
2004年第3期56-59,共4页
Journal of Molecular Science
基金
国家自然科学基金资助项目(20171034).
