An atomic electronegative distance vector and carbon-13 nuclear magnetic resonance chemical shifts of alcohols and alkanes |
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| Authors: | LIU Shu-She XIA Zhi-Ning CAI Shao-Xi LIU YanLI Zhi-Liang College of Bioengineering Chongqing University Chongqing China Deportment of Applied Chemistry Guilin Institute of Technology Guilin Guangxi China College of Environmental and Chemical Engineering Chongqing University Chongqing China |
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| Institution: | LIU,Shu-She XIA,Zhi-Ning CAI,Shao-Xi LIU,YanLI,Zhi-Liang College of Bioengineering,Chongqing University,Chongqing 400044,China Deportment of Applied Chemistry,Guilin Institute of Technology,Guilin,Guangxi 541004,China College of Environmental and Chemical Engineering,Chongqing University,Chongqing 400044,China |
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| Abstract: | 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. |
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| Keywords: | Atomic electronegative distance vector (AEDV) γ calibration simulation of carbon‐13 nuclear magnetic resonance spectroscopy alcohols and alkanes molecular modelling |
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