Estimating pKa values for pentaoxyphosphoranes.
نویسندگان
چکیده
pKa values are estimated independently, by two entirely different methods, for the ionizations of the apical and equatorial OH groups of two representative hydroxyphosphoranes. A bond length-pKa correlation based on crystal structures of cyclohexanol derivatives gives values of 13.5 +/- 1.5 and 8.62 +/- 1.87, respectively, for the apical and equatorial OH groups of tetracyclohexyloxyhydroxyphosphorane, and an ab initio molecular dynamics calculation gives values of 14.2 and 9.8 for the corresponding first ionizations of pentahydroxyphosphorane.
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عنوان ژورنال:
- Journal of the American Chemical Society
دوره 124 23 شماره
صفحات -
تاریخ انتشار 2002