Relationship between Molecular Distance-Edge Vector and 13C Chemical Shifts of Carbonyl Compounds

Abstract

Abstract:

Carbon-13 chemical shifts of 155 carbonyl groups were measured from 155 carbonyl compounds. The relationships between the ¹³C chemical shifts and the molecular distance-edge vector (MDE) and the γ parameter of the compounds were studied. The results indicated that the ¹³C chemical shifts of carbonyl compounds could be calculated by following equation:

δ_C=a+bμ₅₁+cμ₅₂+dμ₅₃+eμ₅₄+fγ.

Key words: ¹³C NMR carbonyl compound, chemical shift, molecular distance-edge vector, γ parameter

CLC Number:

O482.53

TONG Jian-Bo, LI Mei-Ping, ZHANG Sheng-Wan, LI Xiao-Yan, DU Jun-Dong. Relationship between Molecular Distance-Edge Vector and ¹³C Chemical Shifts of Carbonyl Compounds[J]. Chinese Journal of Magnetic Resonance, 2006, 23(1): 71-80.

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Relationship between Molecular Distance-Edge Vector and ¹³C Chemical Shifts of Carbonyl Compounds

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