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

✍ Scribed by Shi Bai; Olga Dmitrenko; Cecil Dybowski

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
244 KB
Volume
48
Category
Article
ISSN
0749-1581

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✦ Synopsis

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. Copyright © 2009 John Wiley & Sons, Ltd.

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