A Comparison of the Experimental and ab Initio Values of theO NMR Chemical Shifts in the Carbonyl Group |
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| Authors: | Karol Jackowski Micha? Jaszuński W?odzimierz Makulski |
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| Institution: | aDepartment of Chemistry, Warsaw University, Pasteura 1, 02 093, Warsaw;bInstitute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01 224, Warsaw, Poland |
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| Abstract: | New experimental and theoretical results are presented for the NMR shielding of oxygen in the carbonyl group. The experimental values clearly demonstrate that the solvent effects are very significant. The new results for the chemical shifts are in better agreement than the previous literature data with the corresponding ab initio values calculated for isolated molecules. |
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