DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives

Abstract

Emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for an<br />improved monitoring of polycyclic aromatic hydrocarbons (PARS), a major class of persistent organic<br />pollutants. For this purpose the present study reports an investigation of the electronic structure of Pyrene by<br />use of different chemical models We also made a comparison between different chemical models.<br />Donor — acceptor disubstituted , entropy , enthalpy and Gibbs free-energy vAll be compared too.<br />The isotropic and anisonopic tensor of the pyrene and derivatives structure were calculated with different<br />chemical models HP/6-3IG, HF/M1-3 l0, BLYP/6-3 ID, BLYP/6-310. , B3LYP/A3 IG, B3LYP.16-3 I 00 and as<br />well.