Abstract
Porphycene 1, tetra-methyldibenzoporphycene 2, and tetra- tert-butyl-dibenzoporphycene 3, have been studied theoretically by the density functional theory. Geometries were optimized with the BLYP/3-21G method, and energies were further evaluated with the BLYP/6-31G ∗∗ calculations. In agreement with experiments, 1 and 3 are predicted to be planar, while 2 is predicted to be bowl-like. The variation in geometry is explained by ring strain and steric interactions involving the substituents. We also predict symmetrically hydrogen-bridged structures for 2 and 3. Also in agreement with experiments, compounds 2 and 3 are predicted to have quite different electronic structures from that of 1, which can be rationalized by simple frontier molecular orbital analysis. The properties of these porphycene derivatives imply potential practical applications, in particular photodynamic therapy.
Published Version
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