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 +/- 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.
Davies
J E
JE
University Chemical Laboratory, Cambridge Uiversity, Cambridge CB2 1EW, United Kingdom.
Doltsinis
N L
NL
Kirby
A J
AJ
Roussev
C D
CD
Sprik
M
M
D018360:Crystallography, X-Ray; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D010753:Phosphoranes / Q000737:chemistry*; D012313:RNA / Q000737:chemistry
D010753:Phosphoranes; D012313:RNA