Relationship between Ionicity and Polarizability Effect Indices of Alcoholic Compounds and Their 13C NMR Chemical Shifts

Abstract

Abstract:

This study measured ¹³C NMR chemical shifts of 348 carbon atoms in 64 alcoholic compounds, and studied their relationship with the atomic ionicity index, the polarizability effect index and the structural information parameters Nⁱ_H(i=α、β、γ) and γ_OH of the compounds. The results indicated that the ¹³C NMR chemical shifts of alcoholic compounds can be described by following equation: 
δ_C=[-2.3-0.8577(INI)+10.623 3(∑PEI)+0.563 0(INI/∑PEI) -0.420 8(∑PEI/INI)

+0.197 9 N^α_H-7.462 5 N^β_H+24.446 7N^γ_H+0.256 3 γ_OH]×（-53.169）

which provides a new method for calculating ¹³C NMR chemical shifts of alcoholic compounds.

Key words: ¹³C NMR chemical shift, alcoholic compounds, ionicity index, polarizability effect index, structure information parameter

CLC Number:

O482.53

LI Mei-Ping, ZHANG Sheng-Wan, KOU Jian-Ren, WANG Lei, QIAO Hua, WANG Jue. Relationship between Ionicity and Polarizability Effect Indices of Alcoholic Compounds and Their ¹³C NMR Chemical Shifts[J]. Chinese Journal of Magnetic Resonance, 2005, 22(2): 173-179.

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Relationship between Ionicity and Polarizability Effect Indices of Alcoholic Compounds and Their ¹³C NMR Chemical Shifts

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