Consistent force field for metalloporphyrins

Abstract

Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorbed on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by the MM calculations. The conformers were also stereochemically characterized and compared with available experimental data and with conformers obtained in a previous MM study.

Keywords

• porphyrins
• graphite (0001) surface
• molecular mechanics
• non-planar conformations