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Correlation Analysis of Infrared, 31P NMR, and Theoretical Data of Derivatives of Phosphoric and Thiophosphoric Acids

F. Gregan, A. Perjéssy, D. Loos, and N. Prónayová

Department of Chemical Theory of Drugs, Faculty of Pharmacy, Comenius University, SK-832 32 Bratislava


Abstract: Infrared and 31P  NMR spectra were measured for thirty-seven trisubstituted derivatives of phosphoric acids and potassium salts of disubstituted derivatives of thiophosphoric acids. Both, the IR <(ν)over tilde>(ν(P=O)) and NMR δ(31P) data correlate significantly mutually as well as with inductive σ* substituent constants. The P=O bond orders and O charge densities calculated by AM1 approach provide also satisfactory linear correlations with infrared data. The considerably high slope of the at ∆(ν)over tilde>(ν(P=O)) vs, σ*(R) correlation equation shows a marked substituent sensitivity of the phosphoryl group. From the results of the correlation analysis the value σ* = 1.53 has been determined for sulfide anionic substituent. which is comparable to the electron-acceptor effect of alkoxy groups. The infrared and 31P NMR. data provide also satisfactory linear correlations with the P=O bond orders, O and P charge densities, respectively.

Full paper in Portable Document Format: 524a230.pdf


Chemical Papers 52 (4) 230–234 (1998)

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