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- W2080315061 abstract "Solvent effects on the nitrogen shieldings of 3-methylsydnone (1), a zwitterionic isomer of the hypothetical 5-methoxy-1,2,3-oxadiazole, are found to be significantly different from those observed for oxazoles and oxadiazoles. A detailed analysis of the solvent-induced variations reveals contributions from three interactions, those due to solvent polarity, hydrogen bonding from solvent to solute, involving the lone pairs of the exocyclic oxygen atom in 1, and those involving basic centers in the solvent and the positively charged heteroaromatic ring in the vicinity of N-3 which bears a formal positive net charge. Ab initio DFT-GIAO magnetic shielding calculations employing B3PW91 functionals, a 6–311++G** basis set and geometries optimized using the same set are reported for 1 and some related molecules which include all of the existing oxazoles and oxadiazoles. The experimental range of nitrogen shielding considered is about 177 ppm and shows an excellent linear correlation with the calculated results. The least-squares standard deviation is only 1.4% of the observed shielding range. The effects on the nitrogen shielding of 1 caused by hydrogen bonding and the calculations indicate that the exocyclic oxygen atom in 1 is the primary acceptor of hydrogen bonds from solvent molecules. The calculations fully corroborate recent assignment for the 17O NMR shieldings of 1. Copyright © 2000 John Wiley & Sons, Ltd." @default.
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- W2080315061 date "2000-01-01" @default.
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- W2080315061 title "Solvent effects on the nitrogen NMR shieldings of 3-methylsydnone andab initio calculations of the shieldings including related oxazole and oxadiazole systems" @default.
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- W2080315061 doi "https://doi.org/10.1002/1097-458x(200007)38:7<580::aid-mrc657>3.0.co;2-q" @default.
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