Computational Studies on Molecular Structure and Properties of Dibenzothiophene in Petroleum Fluid

Due to the presence of Dibenzothiophene (DBT) in Crude oil and its role in aggregation of asphaltene molecules, a density functional theory calculation has been performed to investigate the effect of solvent on molecular structure and properties of DBT. At B3LYP/6-311g* level of theory, the optimized geometry parameters, HOMO-LUMO energies, dipole moment and polarizability values have been calculated. The results indicate that changing the phase of the DBT from gaseous form to solvated form increases the dipole moment, polarizability and HOMO-LUMO gap.

کلیدواژه ها:

Dibenzothiophene ، Density Functional theory ، Asphaltene ، Crude oil