polycyclic aromatic hydrocarbon (pah) plays an important role in the formation of combustion-generatedparticles such as soot, and their presence in atmosphere aerosols has been widely shown. the formation of five-membered rings, detected in combustion effluent, is of great interest due to their genotoxic activity.the present study reports an investigation of the electronic structure of acenapht...

One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...