Solvent effects on the 17O NMR chemical shifts of 4-dimethylsulfoximide-1,1,1-trifluoro-3-alken-2-ones

A multi-linear-regression analysis using the Kamlet–Abbout–Taft (KAT) solvatochromic parameters in order to elucidate and quantify the solvent effects on the 17O chemical shifts of three 4-dimethylsulfoximide-1,1,1-trifluoro-3-buten-2-ones is reported. The predominant conformational structures of compounds has been determined by energy minimization calculations using the Austin Model (AM1) semi-empirical method, which has been used to explain the 17O NMR chemical shifts for CO and SO groups. The chemical shifts of carbonyl and sulfoximide oxygen’s of molecules showed similar dependencies (in ppm) on the solvent polarity–polarizability and the solvent hydrogen-bond-donor (HBD) acidities. The influence of solvent hydrogen-bond-acceptor (HBA) basicities was little significant.