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Research at the MoLNaC is geared towards the interface between
catalysis and material science.
Understanding (and possibly solving) chemical problems, especially of
industrial relevance, is our main activity. To this end we use the
armory of tools known as computational chemistry. The areas of
interest span from understanding structure and function relationship
in organometallic compounds, to unraveling the mechanistic of
catalysts at work, to soft condensed matter simulations. Finally, we
are not shy to tackle systems of biological interest. In all cases we
try to interact as much as possible with experimentalists. Often we
are unsatisfied with the available tools and/or models and we develop
new ones. Particular interest is devoted to development of methods for
modelling systems across time and length scales.
Most recent applications in this field are
focused on systems containing N-heterocyclic (NHC) ligands, and we benefited
from a strong collaboration with the group of Steve Nolan. NHC ligands are
emerging as a new class of versatile ancillary ligands in organometallic
chemistry, and they often are a valid alternative to the widely used phosphine ligands.
Using hybrid QM/MM approaches we contributed to separate between steric and
electronic effects in the bonding of NHC ligands to transition metals. Steric
effects were shown to be key to rationalize the relative stability of Ni(CO)n(NHC)
complexes (n = 2,3), while electronic effects were shown to be key for the
remarkable stability as well as the lack of agostic interactions in 14e Ir-NHC
complexes, see Figure.
Molecular orbital
showing the NHC-to-metal p
interaction in a 14e Ir-NHC complexes
References
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