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ZrOH62

ZrOH62 is the shorthand notation used for a proposed zirconium oxide-hydroxide cluster with the nominal formula Zr(OH)62. It appears in theoretical and computational studies that examine the limits of hydrolysis and polymerization of zirconium precursors, and it is discussed as a model system for high-nuclearity metal-oxide chemistry. The exact structural details are not settled, but models typically depict a zirconium center coordinated by numerous hydroxide and oxide ligands, connected through μ2- and μ3-oxo bridges to achieve a high coordination environment.

In computational explorations, several low-energy isomers of ZrOH62 are often identified, differing in the arrangement of

Synthesis and observation of such a cluster are typically constrained to indirect evidence from simulated spectra

See also: zirconium oxide clusters, Zr(OH)4, ZrO2, metal-oxide clusters.

hydroxide
groups
and
bridging
oxygens.
The
stability
of
these
species
is
highly
sensitive
to
the
level
of
theory,
solvation
effects,
and
the
presence
of
counterions
or
hydration.
Experimental
corroboration
remains
lacking,
and
ZrOH62
has
not
been
isolated
as
a
discrete
solid
or
well-defined
solution
species
under
standard
laboratory
conditions.
and
fragmentation
patterns.
Predicted
infrared
and
ultraviolet-visible
signatures,
as
well
as
mass
Spectrometry
patterns,
are
used
to
infer
the
possible
existence
of
large
zirconium-oxide-hydroxide
clusters
in
silico.
ZrOH62
is
primarily
of
interest
as
a
theoretical
benchmark
for
understanding
hydrolysis
pathways,
nucleation
processes,
and
the
assembly
of
zirconia-based
nano-architectures.