Recent work in our group has focused on ring-ring interactions in biological systems.  We have shown that these interactions, which can include dispersion, induction, and other electrostatic forces, can be crucial to protein-ligand binding and nucleic acid-ligand binding. In the current work, we are studying boronated molecules, such as borazine and diborazine, to analyze their possible pharmacological applications. We have set up all possible t-shaped and sandwich complexes of combinations of benzene, borazine, diborazine (the boronated analogue of naphthalene), and naphthalene. The structures of the complexes were optimized using second order Moller Plessett Perturbation Theory (MP2) and the HCTH DFT Functional. Counterpoise-corrected interaction energies were calculated using, MP2, MP3, MP4, QCISD, CCSD(T), B3LYP, SVWN,  and TPSS. The calculations were run using the 6-31+g* and 6-311+g* basis sets; we also used the correlation consistent basis sets to extrapolate a large-set-limit CCSD(T) interaction energy. Results showed, in general, that mixed pairs of boronated and non-boronated molecules, in both sandwich and t-shaped interactions, had the strongest binding energies. Of all the DFT methods, only the SVWN method showed the correct interactions both quantitatively and qualitatively. Pure non-boronated sandwich and t-shaped complexes are shown to have the weakest interactions.  As boronated molecules see increased use in the medical field (such as in cancer therapy), we also show some preliminary work on boronated molecules in bio-molecular applications.

Comparison of complete basis set extrapolated CCSD(T) and DFT methods for the interaction energies of various benzene and borazine dimers: Bio-molecular applications

239th National Meeting (2010)

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