On the Interaction between Superatom Al 12 Be and DNA Nucleobases/BasePairs: Bonding Nature and Potential Applicationsin O 2 Activation and CO Oxidation
2020
The interaction between quasi-chalcogen
superatom Al12Be and DNA nucleobases/base pairs has been
explored by searching
for the most stable Al12Be–X (X = DNA bases and
base pairs) complexes. Our results reveal that Al12Be prefers
to combine with guanine by two Al–O and Al–N bonds rather
than the other DNA bases, no matter in free state or base pair. The
formed Al–N and Al–O bonds between Al12Be
and DNA bases proved to be strong polar covalent bonds by the Wiberg
bond index, nature bond orbitals, atoms in molecules theory, localized
molecular orbitals, and electron localization functions analyses.
More importantly, it is found that the formed global minimum of Al12Be–G has the ability to activate an oxygen molecule
into a peroxide dianion 1O22–, which can further catalyze the CO oxidation via the Eley–Rideal
mechanism with a small energy barrier of 7.78 kcal/mol. We hope that
this study could not only provide an in-depth understanding on the
intermolecular interaction between metallic superatoms and DNA at
the molecular level but also attract more interest in designing and
synthesizing superatom-based heterogeneous catalysts with DNA/nucleobases
as basic building blocks.
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