COMPUTATIONOF BASIC VALUES IN CALCULATION FORMULAS OF 13C NMR CHEMICAL SHIFT

Chinese Journal of Magnetic Resonance ›› 1998, Vol. 15 ›› Issue (1): 83-88.

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COMPUTATIONOF BASIC VALUES IN CALCULATION FORMULAS OF ¹³C NMR CHEMICAL SHIFT

Li Linsheng

Institute of Applied Chemistry, Northwest Institute of Light Industry, Xianyang, 712081

Received:1997-05-29 Revised:1997-09-15 Published:1998-02-05 Online:2018-01-13

Abstract

Abstract: A formula is proposed for calculating the basic values of ¹³C NMR Chemical Shift:
B=-2.3 +12.95(ΣP) ^1/3sin^0.9θ₁sin^0.5θ₂f/s²+Σα_σ
Calculated chemical shifts of parent compounds accorded with the experimental data.The principle factors to influence chemical shift are the electronic cloud density around the nuclei and its deformation.

Key words: ¹³C NMR, Chemical shift, Electronic cloud density around the nuclei, Deformation of electronic cloud, Deshielding, Shielding

Li Linsheng. COMPUTATIONOF BASIC VALUES IN CALCULATION FORMULAS OF ¹³C NMR CHEMICAL SHIFT[J]. Chinese Journal of Magnetic Resonance, 1998, 15(1): 83-88.

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COMPUTATIONOF BASIC VALUES IN CALCULATION FORMULAS OF ¹³C NMR CHEMICAL SHIFT

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