Hi all ,
Steven Lopez from the Houk group will be coming on the 4th Feb to give a
talk as a potential post-doc here. His abstract is attached. If you are
interested in meeting him could you drop me an email with some times that
would suit. People with an interest in materials and molecular reactivity
are strongly encouraged to schedule a meeting :)
Ed
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Towards designing new reactions and materials: Using chemical computations
to understand bioorthogonal reactivities and semiconducting efficiencies
Steven A. Lopez
First, I will discuss how DFT calculations have been used to understand the
reactivities and stereoselectivities of 1,3-dipolar cycloadditions to
norbornenes. Thesecycloadditions have recently found extensive use in
bioorthogonal chemistry because they can efficiently and selectively label
biomolecules without structural perturbation of the target. From these DFT
studies, we have rationalized the origins of the mutuallyorthogonality of
bioorthogonal reactions, and have discovered new mutually orthogonal
bioorthogonal reactions.
Next, I will discuss a methodology developed by our group to compute
hole-mobilities of organic semiconducting materials based on a charge
hopping mechanism. To compute hole-mobilities of (single) crystalline
materials, we rely on Marcus Theory to determine hopping rates using a
combination of DFT, semiempirical, and kinetic Monte Carlo calculations (to
simulate charge-carrier dynamics). To determine the hole-mobilities of
thin-film crystals, a MD simulation is used to “disorder” the single
crystal structure to create a reasonable model of the thin film material.
Site energies are calculated prior to the hopping rate calculation for
hole-mobilities of thin film crystals. This methodology was recently
applied to understand the relationship between structure and device
performance of BTTT oligomers in OFETs in collaboration with the Briseño
group.
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