{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Li S"],"funding":["National Natural Science Foundation of China"],"pagination":["5271-84"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4394475"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["16(3)"],"pubmed_abstract":["We carried out molecular orbital theory calculations for the homogeneous gas-phase formation of dibenzofuran from phenanthrene, fluorene, 9-methylfluorene and 9-fluorenone. Dibenzofuran will be formed if ∙OH adds to C8a, and the order of reactivity follows as 9-fluorenone > 9-methylfluorene > fluorene > phenanthrene. The oxidations initiated by ClO∙ are more favorable processes, considering that the standard reaction Gibbs energies are at least 21.63 kcal/mol lower than those of the equivalent reactions initiated by ∙OH. The adding of ∙OH and then O2 to phenanthrene is a more favorable route than adding ∙OH to C8a of phenanthrene, when considering the greater reaction extent. The reaction channel from fluorene and O2 to 9-fluorenone and H2O seems very important, not only because it contains only three elementary reactions, but because the standard reaction Gibbs energies are lower than -80.07 kcal/mol."],"journal":["International journal of molecular sciences"],"pubmed_title":["Mechanistic studies on the dibenzofuran formation from phenanthrene, fluorene and 9-fluorenone."],"pmcid":["PMC4394475"],"funding_grant_id":["21337001","21177077"],"pubmed_authors":["Li S","Zhang Q"],"additional_accession":[]},"is_claimable":false,"name":"Mechanistic studies on the dibenzofuran formation from phenanthrene, fluorene and 9-fluorenone.","description":"We carried out molecular orbital theory calculations for the homogeneous gas-phase formation of dibenzofuran from phenanthrene, fluorene, 9-methylfluorene and 9-fluorenone. Dibenzofuran will be formed if ∙OH adds to C8a, and the order of reactivity follows as 9-fluorenone > 9-methylfluorene > fluorene > phenanthrene. The oxidations initiated by ClO∙ are more favorable processes, considering that the standard reaction Gibbs energies are at least 21.63 kcal/mol lower than those of the equivalent reactions initiated by ∙OH. The adding of ∙OH and then O2 to phenanthrene is a more favorable route than adding ∙OH to C8a of phenanthrene, when considering the greater reaction extent. The reaction channel from fluorene and O2 to 9-fluorenone and H2O seems very important, not only because it contains only three elementary reactions, but because the standard reaction Gibbs energies are lower than -80.07 kcal/mol.","dates":{"release":"2015-01-01T00:00:00Z","publication":"2015 Mar","modification":"2024-11-05T17:48:25.616Z","creation":"2019-03-27T01:49:49Z"},"accession":"S-EPMC4394475","cross_references":{"pubmed":["25756381"],"doi":["10.3390/ijms16035271"]}}