EQUILIBRIUM ELECTRONEGATIVITY AND 13C NMR CHEMICAL SHIFTS OF ALKANES

Abstract

Abstract:

In this paper, the atomic equilibrium electronegativity in a molecule has been defined and the model of ¹³C NMR chemical shifts of alkanes has been studied with the atomic equilibrium electronegativity and the structural information parameters Nⁱ_H(em=0, α, β, γ) and N^j_C(j=α, β, γ). The results indicate that the
¹³C NMR chemical shifts of alkanes can be described as follows:
CS=-1736.776+755.118AEE+5.2539N⁰_H+1.8837N^β_H-0.2066N^γH
By the use of the formula the chemical shifts of 99 carbon atoms are predicated, and the standard error is only 0.9861ppm. The average absolute error is 0.78ppm, The calculated values conform very much to the observed values.

Key words: Equilibrium electronegativity, Alkane, ¹³C NMR chemical shift

CLC Number:

O621.12

NIE Chang-ming，WEN Song-nian. EQUILIBRIUM ELECTRONEGATIVITY AND ¹³C NMR CHEMICAL SHIFTS OF ALKANES[J]. Chinese Journal of Magnetic Resonance.

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EQUILIBRIUM ELECTRONEGATIVITY AND ¹³C NMR CHEMICAL SHIFTS OF ALKANES

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