Emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for an improved monitoring of polycyclic aromatic hydrocarbons (PARS), a major class of persistent organic pollutants. For this purpose the present study reports an investigation of the electronic structure of Pyrene by use of different chemical models We also made a comparison between different chemical models. Donor — acceptor disubstituted , entropy , enthalpy and Gibbs free-energy vAll be compared too. The isotropic and anisonopic tensor of the pyrene and derivatives structure were calculated with different 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 well.
Zhiani, R., Anary Abbasinejad, M., Tabatabaee, M., & Mollaamin, F. (2010). DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives. Journal of Physical & Theoretical Chemistry, 6(4), 1-6.
MLA
R. Zhiani; M. Anary Abbasinejad; M. Tabatabaee; F. Mollaamin. "DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives". Journal of Physical & Theoretical Chemistry, 6, 4, 2010, 1-6.
HARVARD
Zhiani, R., Anary Abbasinejad, M., Tabatabaee, M., Mollaamin, F. (2010). 'DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives', Journal of Physical & Theoretical Chemistry, 6(4), pp. 1-6.
VANCOUVER
Zhiani, R., Anary Abbasinejad, M., Tabatabaee, M., Mollaamin, F. DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives. Journal of Physical & Theoretical Chemistry, 2010; 6(4): 1-6.
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