Electronic Structure of the Hydrophosphoryl Groups Grafted
to a Silica Surface

V. M. Gun’ko

Institute of Surface Chemistry, National Academy of Sciences of Ukraine, Kiev, Ukraine

Received March 22, 1996

Abstract—Ab initio and AM1, MNDO, and PM3 semiempirical methods are used to study the properties of
the hydrophosphoryl groups on the silica surface and free O=P(H)(OH)₂ and P(OH)₃ molecules. The polarity
and acidity of the grafted-on-silica hydrophosphoryl groups are higher than those of the free molecules.
Therearrangement of the POH into the O=P–H bond during hydrolysis of the P–Cl bond on a silica surface is
energetically favorable; however, the PM3 and MNDO methods give contradictory results, a fact that can be
explained by an inadequate parameterization of the pentavalent phosphorus atom.

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