ExBox4+1  , developed by Stoddart (J. Am. Chem. Soc. 2012  , 135, 183) as a polycyclic aromatic hydrocarbon (PAH) sequestering agent, has four nitrogen atoms and a charge of +4. In this study, we examine the all carbon analogue 2   to see how this change to a neutral charge alters the host-guest interactions in the binding of PAHs, such as benzene, naphthalene, anthracene, and tetracene. The conformers of 2  were completely optimized with and without the PAHs at ?B97X-D/6-311G(d,p). Geometries of the complexes 2.PAH  and their binding energies are presented and compared with the complexes 1.PAH  .

Theoretical study of the all-carbon analog of ExBox

247th National Meeting (2014)

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