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期刊论文
An atomic electronegative distance vector and carbon-13 nuclear magnetic resonance chemical shifts of alcohols and alkanes
CHINESE JOURNAL OF CHEMISTRY 2002, 18 (2): 156～174，-0001，（）：
A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemicaUy equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five-parameter lin-ear 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, 1.991 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quater-nary carbons, respectively. The stability and prediction ca-pacity for external samples of four models have been tested by cross-validation.
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