Matches in SemOpenAlex for { <https://semopenalex.org/work/W4383315268> ?p ?o ?g. }
- W4383315268 endingPage "114238" @default.
- W4383315268 startingPage "114238" @default.
- W4383315268 abstract "Complete debromination of three polybrominated biphenyls (PBBs), namely 2,2′,3,3′,4,4′-hexabromobiphenyl (PBB-128), 2,2′,3,3′,4,5- hexabromobiphenyl (PBB-129) and 2,2′,3,3′,4,5′- hexabromobiphenyl (PBB-130) aided by zero valent magnesium (Mg0) and zinc (Zn0) in the presence of methanol was studied computationally using dispersion corrected ωB97XD functional with cc-pVTZ basis set. All possible debromination pathways were explored for each parent PBB and the most energetically favoured pathway was identified. Mono-debromination of each PBB afforded a two-step mechanism, viz, formation of a highly charged covalent intermediate that involves a phenyl-metal-bromine connectivity and protonation by methanol molecule. Total activation energy for the step-wise removal of one bromine substituent increased along the debromination pathway. Using substituent positions, favourable sequence of stepwise debromination was found to follow the order 3 or 3′ 2 or 2′ 4 or 4′, while Mg0 catalyzed the debromination reaction better than Zn0. The order of ease of debromination was found to be PBB-128PBB-130 PBB-129." @default.
- W4383315268 created "2023-07-07" @default.
- W4383315268 creator A5005539300 @default.
- W4383315268 creator A5014909008 @default.
- W4383315268 creator A5034287826 @default.
- W4383315268 creator A5047532231 @default.
- W4383315268 creator A5076557738 @default.
- W4383315268 date "2023-09-01" @default.
- W4383315268 modified "2023-10-08" @default.
- W4383315268 title "Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls" @default.
- W4383315268 cites W1972427000 @default.
- W4383315268 cites W1993077801 @default.
- W4383315268 cites W2022421953 @default.
- W4383315268 cites W2026445442 @default.
- W4383315268 cites W2031837318 @default.
- W4383315268 cites W2034224735 @default.
- W4383315268 cites W2037279290 @default.
- W4383315268 cites W2038761354 @default.
- W4383315268 cites W2064269759 @default.
- W4383315268 cites W2064950621 @default.
- W4383315268 cites W2112850441 @default.
- W4383315268 cites W2118006233 @default.
- W4383315268 cites W2134532457 @default.
- W4383315268 cites W2140109860 @default.
- W4383315268 cites W2157230020 @default.
- W4383315268 cites W2162420148 @default.
- W4383315268 cites W2203439714 @default.
- W4383315268 cites W2408459086 @default.
- W4383315268 cites W2549767980 @default.
- W4383315268 cites W2552155425 @default.
- W4383315268 cites W2576499994 @default.
- W4383315268 cites W2609740961 @default.
- W4383315268 cites W2610630270 @default.
- W4383315268 cites W2735571815 @default.
- W4383315268 cites W2810422021 @default.
- W4383315268 cites W2885224512 @default.
- W4383315268 cites W2887906097 @default.
- W4383315268 cites W2921356792 @default.
- W4383315268 cites W2956982473 @default.
- W4383315268 cites W3000305321 @default.
- W4383315268 cites W3032523129 @default.
- W4383315268 cites W3085979577 @default.
- W4383315268 cites W3152644573 @default.
- W4383315268 cites W3170927559 @default.
- W4383315268 cites W3176637328 @default.
- W4383315268 cites W3202533751 @default.
- W4383315268 cites W4221088266 @default.
- W4383315268 cites W4223539593 @default.
- W4383315268 cites W4285235930 @default.
- W4383315268 cites W4286823455 @default.
- W4383315268 doi "https://doi.org/10.1016/j.comptc.2023.114238" @default.
- W4383315268 hasPublicationYear "2023" @default.
- W4383315268 type Work @default.
- W4383315268 citedByCount "0" @default.
- W4383315268 crossrefType "journal-article" @default.
- W4383315268 hasAuthorship W4383315268A5005539300 @default.
- W4383315268 hasAuthorship W4383315268A5014909008 @default.
- W4383315268 hasAuthorship W4383315268A5034287826 @default.
- W4383315268 hasAuthorship W4383315268A5047532231 @default.
- W4383315268 hasAuthorship W4383315268A5076557738 @default.
- W4383315268 hasConcept C145148216 @default.
- W4383315268 hasConcept C155647269 @default.
- W4383315268 hasConcept C178790620 @default.
- W4383315268 hasConcept C185592680 @default.
- W4383315268 hasConcept C2778689049 @default.
- W4383315268 hasConcept C2779607525 @default.
- W4383315268 hasConcept C2780990795 @default.
- W4383315268 hasConcept C2908926047 @default.
- W4383315268 hasConcept C30095370 @default.
- W4383315268 hasConcept C517835270 @default.
- W4383315268 hasConcept C535196362 @default.
- W4383315268 hasConcept C543218039 @default.
- W4383315268 hasConcept C544153396 @default.
- W4383315268 hasConcept C65973085 @default.
- W4383315268 hasConcept C82685317 @default.
- W4383315268 hasConceptScore W4383315268C145148216 @default.
- W4383315268 hasConceptScore W4383315268C155647269 @default.
- W4383315268 hasConceptScore W4383315268C178790620 @default.
- W4383315268 hasConceptScore W4383315268C185592680 @default.
- W4383315268 hasConceptScore W4383315268C2778689049 @default.
- W4383315268 hasConceptScore W4383315268C2779607525 @default.
- W4383315268 hasConceptScore W4383315268C2780990795 @default.
- W4383315268 hasConceptScore W4383315268C2908926047 @default.
- W4383315268 hasConceptScore W4383315268C30095370 @default.
- W4383315268 hasConceptScore W4383315268C517835270 @default.
- W4383315268 hasConceptScore W4383315268C535196362 @default.
- W4383315268 hasConceptScore W4383315268C543218039 @default.
- W4383315268 hasConceptScore W4383315268C544153396 @default.
- W4383315268 hasConceptScore W4383315268C65973085 @default.
- W4383315268 hasConceptScore W4383315268C82685317 @default.
- W4383315268 hasLocation W43833152681 @default.
- W4383315268 hasOpenAccess W4383315268 @default.
- W4383315268 hasPrimaryLocation W43833152681 @default.
- W4383315268 hasRelatedWork W1967001295 @default.
- W4383315268 hasRelatedWork W1987502291 @default.
- W4383315268 hasRelatedWork W2009300479 @default.
- W4383315268 hasRelatedWork W2124956828 @default.
- W4383315268 hasRelatedWork W2135111344 @default.