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oai:ojs.www.eurjchem.com:article/1364 2016-06-30T06:25:29Z eurjchem:ART driver

Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules Shanshal, Muthana Abduljabbar Al-Yassiri, Muntadhar Abdulbary Yusof, Qhatan Adnan DFT B3LYP Anthracene Phenanthrene Reaction paths C-C and C-H bond cleavage The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. 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, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies for all C-H bonds in both molecules are almost similar, 116-117 kcal/mol. The activation energy values for anthracene and phenanthreneare 149.75-161.27 and 161.24-163.00 kcal/mol, respectively. Atlanta Publishing House LLC 2016-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1364 10.5155/eurjchem.7.2.166-175.1364 European Journal of Chemistry; Vol. 7 No. 2 (2016): June 2016; 166-175 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1364/pdf_1364