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J Am Chem Soc. 2002 Jun 12;124(23):6594-9.

Estimating pKa values for pentaoxyphosphoranes.

Author information

1
University Chemical Laboratory, Cambridge Uiversity, Cambridge CB2 1EW, United Kingdom.

Abstract

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.

PMID:
12047179
DOI:
10.1021/ja025779m
[Indexed for MEDLINE]

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