Structure of porphyrin-fullerene dyad monolayer on the water surface and solid substrate

Monolayers of porphyrin-fullerene dyad TBD6a were formed on the surface of a water subphase and then transported on a solid substrate by the Langmuir-Schaefer method. A simulation was performed for the structure of a single molecule and for a molecular monolayer, according to the area per molecule in the monolayer formed, which was calculated based on an analysis of the π-A isotherm. A unit cell was chosen for the proposed molecular packing (a = 1.54 nm, b = 1.50 nm, c = 1.75 nm, α = 80.0°, β = 90.0°, and γ = 90.0°), and the atomic coordinates were calculated. A comparison of the interplanar spacings and diffraction peak intensities in the experimental and calculated (for the unit cell proposed) diffraction patterns indicates that a platelike texture is formed in the monolayer and that the crystal structure of the domains corresponds to the model chosen.