Kinetic studies on the self-aggregation of a non ionic porphyrin in the presence and absence of ionic liquid by molecular dynamics simulation

Abstract

Aggregation kinetics of a porphyrin derivative in the absence and presence of different concentrations, below and above the critical micelle concentration (CMC) of three ionic liquids (ILs); 1-octyl-3-methylimidazolium, 1-dodecyl-3- methyl imidazolium and 1-octadecyl-3-methylimidazolium chloride was studied using molecular dynamics simulation. Effect of IL, with different chain lengths on the aggregation of a porphyrin derivative, 5,10,15,20-tetrakis(2,5-dihydroxyphenyl)porphyrin, was investigated. The low amount of each ionic liquid (below CMC) observed to favors the formation of aggregates; further increasing ionic liquid concentration leads to the destabilization of aggregates. The compared calculated rate constants also support these results. Aggregation of imidazolium ILs proved to take place with longer alkyl chains that favors aggregation.