Theoretical Study of Acenaphthylene and its Derivatives
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
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کلید واژه: PAH, Acenaphthylene, Electronic structure, Chemical models,
چکیده مقاله :
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 Acenaphthylene by use of differentchemical models ..We also made a comparison between different chemical models.Donor-acceptor disubstituted, enthalpy, entropy and rotation and transition division function at Zero pointenergy wiD be compared mu.The isotropic and anisotropic tensor of the Acenaphthylene structure were calculated with different chemicalmodels HT /6-31(i*, HF16-31i-G*, HF/6-1 -.Gm% BLYP/6-31 G^, BLYPi6-31+62, BLYP/6-31-fiffm,B3LYIN6-316*, B3LYP/6-31.G. and B3LYP(6-31-H-0**, as well.
