PHYS 436 |
| Aromatic donor/acceptor co-crystals consist of stacks of layers of an electron efficient donor molecule and an electron deficient acceptor molecule. A photon can excite an electron from the HOMO of the donor to the LUMO of the acceptor. Overlap between the orbitals of the acceptor and the donor facilitate electron transfer between the molecules, which can be potentially useful for solar energy conversion. We examine the synthesis of the acceptor, mellitic triimide, using computational chemistry techniques to model the reactions. To find the optimized potential energy surface for the molecular structures, we used the Density Functional Theory with Becke3LYP functional and 6-31G basis sets based on the balance between their speed and accuracy. We have calculated the energy of the gas phase and our results show that the reaction is favorable. Different solvation models are compared to each other and the experiment. |
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Physical Chemistry Posters
7:30 PM-10:00 PM, Wednesday, 16 March 2005 Convention Center -- Hall D, Poster
Division of Physical Chemistry |