NMR investigation of methyl-2,4-dimethoxysalicylate: effect of solvent and temperature |
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Authors: | Dabbagh Hossein A Najafi Alireza C Noroozi-Pesyan Nader |
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Institution: | Department of Chemistry, Isfahan University of Technology, P.O. Box 84155, Isfahan, Iran. dabbagh@cc.iut.ac.ir |
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Abstract: | (1)H NMR and (13)C NMR of methyl-2,4-dimethoxysalicylate 2 was measured in chloroform-d at the temperature range of 220-330 K, in dimethyl sulfoxide-d(6) at the temperature range of 300-400 K and in a polar protic solvent (CD(3)OD) at 300 K. The structure of 2 in liquid phase (solvent) is compared with those in solid phase (X-ray) and in the gas phase (quantum mechanical calculations). The relationship between molecular geometry, (1)H NMR chemical shift and W coupling of involved protons has a complex nature, but hydrogen bonds C=O...H-O and C=O...H-CH(2)O] strength is the principle factor. |
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