Structural characterization
Relative energies for different angles of porphyrin molecule rotation atop AGNR are presented in Table 1. The O2 coordination was determined as energetically favourable (Figure 1) with very low (0.15 – 0.33 kcal/mol) relative energies of O1, O3 and O4 coordinations. Comparison of the relative energies in temperature units (75-166K) to the temperature factor (Table 1) demonstrate that finite temperature fluctuations can initiate the rotation of porphyrin on AGNR.
Table 1. Relative energies for different angles of porphyrin rotation atop of AGNR-11 in respect to O2 configuration (ΔE=0 kcal/mol).