A study of energies and thermodynamic aspects of polycyclic aromatic compounds in quantitative structure-property relationship

Abstract

Polycyclic refers to a molecule that contains more than one cyclic component, usually two or more fused rings. Naphthalene, anthracene, pyrene, and benzo(a)pyrene are examples of polycyclic organic compounds. A number of polycyclic hydrocarbons are hazardous to human health, including the carcinogen benzo(a)pyrene found in automobile exhaust and tobacco smoke. The natural world has a wide range of polycyclic aromatic compounds, including pigments from plants and animals, that are notably beautiful and have unusually high chemical stability. In this study, polycyclic aromatic compounds are modeled as molecular graphs using their molecular structures, and various energies are computed for them. There is also statistical modeling for the physicochemical properties of energies. For these substances, the QSPR analysis is performed, and conclusions are based on the results.