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An atomic electronegative distance vector and carbon‐13 nuclear magnetic resonance chemical shifts of alcohols and alkanes
Author(s) -
ShuShe Liu,
ZhiNing Xia,
ShaoXi Cai,
Yan Liu,
ZhiLiang Li
Publication year - 2000
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20000180207
Subject(s) - chemistry , chemical shift , carbon fibers , carbon atom , atom (system on chip) , linear correlation , computational chemistry , analytical chemistry (journal) , organic chemistry , statistics , ring (chemistry) , materials science , mathematics , composite number , computer science , composite material , embedded system
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 γ parameter, four five‐parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end 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.