Modeling of the interaction of porphyrin molecules in a nonpolar solvent

Abstract

Abstract The article presents the data of a theoretical molecular dynamics study of the interaction between a pair of porphyrin molecules, i.e. symmetrically substituted 5,10,15,20-tetra (4-n-methyloxyphenyl) porphyrin (P) and asymmetrically substituted 5-(4 hydroxyphenyl)-10,15,20-tris (4-n-methyloxyphenyl) porphyrin (P-OH). We studied three systems, each of which consisted of a pair of porphyrin molecules (P || P, P-OH ↑↑ P-OH and P-OH ↑↓ P-OH) and chloroform molecules as a non-polar solvent. The effect of substitution, different orientations of asymmetrically substituted molecules and temperature on the geometry and energy of the system was investigated. It was shown that all three systems show signs of a true solution with chloroform as a solvent; the distance between asymmetrically substituted P-OH molecules was less than in the case of two P molecules. This may serve as an indirect evidence that the molecules are not prone to aggregation in the presence of chloroform.