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oai:ojs.www.eurjchem.com:article/1561 2017-09-30T11:59:49Z eurjchem:ART driver

C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study Shanshal, Muthana Abduljabbar Yusuf, Qhatan Adnan DFT B3LYP Perylene Chrysene Reaction paths C-C and C-H bond cleavage The ab-initio DFT (B3LYP) method is applied for the study of C-C and C-H bond cleavage reactions in chrysene and perylene aromatic molecules. It is found that, the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state in some of these reactions, where the formation of a methylene -CH2,acetylenyl-, allenyl- or butadienyl- moiety in the final product is possible. Activation energies are calculated for the ring opening and show the following values; for chrysene, 136.97-197.69 kcal/mol and for perylene, 160.87-187.33 kcal/mol. The reaction energies range from 95.57-162.42 kcal/mol for chrysene and 98.12-168.28 kcal/mol for perylene. The calculated cleavage reaction energies for all C-H bonds in both molecules are almost similar, 116-117 kcal/mol. Their activation energies however are different, for chrysene they range from 148.57-154.97 kcal/mol and for perylene 148.30-162.73 kcal/mol. Atlanta Publishing House LLC 2017-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1561 10.5155/eurjchem.8.3.288-292.1561 European Journal of Chemistry; Vol. 8 No. 3 (2017): September 2017; 288-292 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1561/pdf_1561