Electronic structure in different environments for vanadyl porphyrinate molecules present in crude oil

The role of lateral chains in vanadyl porphyrinate is analyzed from a theoretical point of view. Three different vanadyl porphyrinate molecules are studied in different solutions, one with aliphatic substituents another with aromatic substituents and the molecule without substituents for comparison. The analysis of the results is mainly based on the behavior in different solvents, aromaticity measures, frontier molecular orbital changes and charge behavior. The isolated molecule is compared with the same molecule immersed in three different solvents, with low, medium and high values of dipole moment, tetrachloromethane, pyridine and acetone, respectively. The reactivity of the complexes is improved with the presence of the substituents without relevant aliphatic or aromatic nature, therefore, it is expected that the substituted molecules will be more pollutant to the catalysts than the molecule without substituents.