Estimating pKa values for pentaoxyphosphoranes

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...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2002-06, Vol.124 (23), p.6594-6599
Main Authors: Davies, J E, Doltsinis, N L, Kirby, A J, Roussev, C D, Sprik, M
Format: Article
Language:English
Subjects:
Crystallography, X-Ray
Kinetics
Models, Molecular
Molecular Conformation
Phosphoranes - chemistry
RNA - chemistry
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Summary: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.
ISSN:0002-7863