The use of density functional (DF) methods and molecular mechanics (MM) to determine the minimum-energy configurations of porphyrin molecular squares was described. The steric and torsional interactions, which were predicted by the MM, at connecting junctures of the square framework determined the overall geometry. The DF methods were used to analyze the torsional degrees of freedom around these junctures. It was observed from single-point DF calculations that the energy and conformation of the entire square was obtained by performing DF calculations on the critical elements of the square and piecing them together.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry