Determination of substituent effects by factor analysis and multiple linear regression for the carbon-13 nuclear magnetic resonance chemical shifts in 4-substituted phenols and 2-nitrophenols

Abstract

. Can. J. Chem. 65, 1316Chem. 65, (1987. Carbon-13 nuclear magnetic resonance chemical shifts are reported for a series of 4-substituted phenols and 2-nitrophenols in dimethyl sulfoxide solution. For chemical shift correlations, it was found by factor analysis and iterative multiple linear regression that the para chemical shifts require two substituent factors whereas the ipso, ortho, and meta chemical shifts require three factors. Regression analyses were performed using the field and resonance parameters (uF, uRO) and the appropriate ipso, ortho, and meta parameters (I, 0, M) determined by Reynolds. Good correlations were obtained except for the three meta carbon analyses, where the correlation coefficients range from 0.877 to 0.963. On a dttermint les dCplacements chimiques, en rmn I3c, d'une strie de phtnols substituts en position 4 ainsi que de nitro-2 phtnols en solution dans le dimCthylsulfoxyde. Pour les corrtlations des dtplacements chimiques, on a trouvt par des analyses factorielles et par des rtgressions IinCaires multiples itCratives que les diplacements chimiques des positions para requikrent deux facteurs de substituants alors que les diplacements chimiques des positions ipso, ortho et me'trr requikrent trois facteurs. On a effectuk des analyses de regression en utilisant les paramktres de champ et de risonance (uF, uR0) ainsi que les paramktres ipso, ortho et me'ta appropriis (I, 0 et M) diterminCs par Reynolds. On a obtenu de bonnes corrilations, excepti pour trois analyses de carbones tnita pour lesquelles on a obtenu des coefficients de corrClation allant de 0,877 i 0,963.[Traduit par la revue]

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