Ab Initio Design Of Chelating Ligands Relevant To Alzheimer'S Disease: Influence Of Metalloaromaticity - Physical Chemisrty Page 6
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8The Journal of Physical Chemistry A
ARTICLE
(blue) and HOMA (red) indices with the stability constants (log β
Figure 3. Correlation between I
) of the [Cu(N
-On)
] (a), [Cu(N
-On)
]
NG
2
NH
2
O
2
(b), and [Cu(N
-On)
] (c) complex families (n = 1À3). For all cases, the [Cu(NÀO4)
] has also been included.
S
2
2
identical metal binding sites, a heterocyclic N atom, and an OH
MOs and aromaticity descriptors confirm that present complexes
group (this latter being deprotonated upon Cu complexation) and
exhibit Mobius metalloaromaticity. Detailed analysis of the Cu(II)-
only differ in the kind and size of the external aromatic moieties.
ligand nature of the bonding indicates that the most stable complexes
The stability constants (log β
) of the Cu(II)-complexes in
have the negative charge of the ligands more localized at the
2
metalated rings, hence increasing their σ-donor character and better
solution have been evaluated and correlated to the degree of
stabilizing the complexes they form. Computed values of log β
metalloaromaticity. Results indicate that those chelating ligands that
range
2
contain fewer aromatic moieties form more stable complexes, that
from 15 to 30, which reveals the importance of the overall electronic
is, exhibit larger log β
values. The aromatic indices employed in this
structure of the system (and not only the nature of the basic sites) in
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work (I
and HOMA) show that those complexes whose ligands
the chelating properties of ligands that can manifest metalloaroma-
NG
ticity. Indeed, this fact can be used to fine-tune in a controlled fashion
contain fewer external aromatic moieties show higher degrees of
aromaticity in the metalated ring. In general, a pretty good correlation
the electronic properties of the chelating ligands, a crucial aspect to
is observed between metalloaromaticity and the stability constants
design MPACs to be applied not only in AD therapeutics but also in
(log β
): the higher the metalloaromaticity, the larger the log β
value.
several metal-promoted neurodegenerative diseases.
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12664
|J. Phys. Chem. A 2011, 115, 12659–12666
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