15N and 13C NMR chemical shifts of 6-(fluoro, chloro, bromo, and iodo)purine 2'-deoxynucleosides: measurements and calculations

Magnetic Resonance in Chemistry : MRC
Shi BaiCecil Dybowski

Abstract

The (15)N and (13)C chemical shifts of 6-(fluoro, chloro, bromo, and iodo)purine 2'-deoxynucleoside derivatives in deuterated chloroform were measured. The (15)N chemical shifts were determined by the (1)H-(15)N HMBC method, and complete (15)N chemical-shift assignments were made with the aid of density functional theory (DFT) calculations. Inclusion of solvation effects significantly improved the precision of the calculations of (15)N chemical shifts. Halogen-substitution effects on the (15)N and (13)C chemical shifts of purine rings are discussed in the context of DFT results. The experimental coupling constants for (19)F interacting with (15)N and (13)C of the 6-fluoropurine 2-deoxynuleoside are compared with those from DFT calculations.

References

Nov 15, 2000·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·F Du, X A Mao
Jul 11, 2001·Journal of Magnetic Resonance·P Rossi, G S Harbison
Nov 14, 2008·Magnetic Resonance in Chemistry : MRC·M Angeles GarcíaJosé Elguero

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