An atomic electronegative distance vector and carbon-13 nuclear magnetic resonance chemical shifts o

• 作 者: 刘树深 夏之宁 蔡绍皙 刘堰 李志良
• 机 构: College of Bioengineering, Chongqing University, Chongqing 400044, China Deportment of Applied Chem
• 出 处: Chinese Journal of Chemistry
• 发表日期: 2000年02期
• 关键词: alkanes alcohols chemically 一巴 Correlation created tertiary quaternary have carb

A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and Y parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atoms are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9978 and 0.9968 and roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.

A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and Y parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atoms Correlation coefficients are R = 0.9887, 0.9972, 0.9978 and 0.9968 and roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, ie, type 1, 2 , 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.