FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2024462898> ?p ?o ?g. }

• W2024462898 endingPage "10730" @default.
• W2024462898 startingPage "10721" @default.
• W2024462898 abstract "A general mechanism for the reactions of the NO3 radical with 2-butene, isobutene, 2-methyl-2-butene, and 2,3-dimethyl-2-butene is proposed on the basis of density functional theory (DFT) calculations. This mechanism is compared with previously reported model experimental kinetic studies at low pressures and temperatures in anaerobic conditions. In our theoretical proposal of mechanism, the initial step is the addition of the NO3 radical to the double bond. For the systems showing different substitution on both sides of the double bond, two adducts have been obtained, one following the Markovnikov rule and the other with the anti-Markovnikov orientation. Starting from the adduct we have found that three main reaction pathways follow. The first one leads to epoxide and NO2 formation, the second to carbonyl compounds, and the third, through the cleavage of the C−C bond, to carbonyl compounds with a lower number of carbon atoms than the original substrate and NO. The theoretical proposal of mechanism leads to the following products: (a) for 2-butene, 2,3-dimethyloxirane, butanone, and ethanal; (b) for isobutene, 2-methylepoxypropane, 2-methylpropanal, butanone, propanone, and formaldehyde; (c) for 2-methyl-2-butene, 2-methylepoxybutane, 3-methylbutanone, propanone, 2-dimethylpropanal, and ethanal; (d) for 2,3-dimethyl-2-butene, 2,3-dimethylepoxybutane, 3-dimethylbutanone, and propanone. In all cases, NO2 and NO are also obtained as products. The geometry of all the involved stationary points in the potential energy hypersurface has been optimized at the DFT level with the B3LYP functional and a 6-31G* basis set. All these conformations were characterized at the same calculation level." @default.
• W2024462898 created "2016-06-24" @default.
• W2024462898 creator A5019805308 @default.
• W2024462898 creator A5039907996 @default.
• W2024462898 creator A5067942677 @default.
• W2024462898 date "2000-10-25" @default.
• W2024462898 modified "2023-10-18" @default.
• W2024462898 title "DFT Theoretical Study on the Reaction Mechanism of the Nitrate Radical with Alkenes: 2-Butene, Isobutene, 2-Methyl-2-butene, and 2,3-Dimethyl-2-butene" @default.
• W2024462898 cites W1673517570 @default.
• W2024462898 cites W1965936818 @default.
• W2024462898 cites W1966129170 @default.
• W2024462898 cites W1972051159 @default.
• W2024462898 cites W1977741854 @default.
• W2024462898 cites W1979338414 @default.
• W2024462898 cites W1984350488 @default.
• W2024462898 cites W1989750730 @default.
• W2024462898 cites W1998813811 @default.
• W2024462898 cites W1999556234 @default.
• W2024462898 cites W2002314597 @default.
• W2024462898 cites W2010804868 @default.
• W2024462898 cites W2031856796 @default.
• W2024462898 cites W2044607100 @default.
• W2024462898 cites W2058504095 @default.
• W2024462898 cites W2062059892 @default.
• W2024462898 cites W2068027866 @default.
• W2024462898 cites W2068402933 @default.
• W2024462898 cites W2077973224 @default.
• W2024462898 cites W2079853467 @default.
• W2024462898 cites W2081159460 @default.
• W2024462898 cites W2086509684 @default.
• W2024462898 cites W2086957099 @default.
• W2024462898 cites W2093016259 @default.
• W2024462898 cites W2133524519 @default.
• W2024462898 cites W2139980392 @default.
• W2024462898 cites W2315429474 @default.
• W2024462898 cites W2949217593 @default.
• W2024462898 cites W2951035460 @default.
• W2024462898 cites W3005347293 @default.
• W2024462898 cites W4242768637 @default.
• W2024462898 cites W8860413 @default.
• W2024462898 doi "https://doi.org/10.1021/jp000666f" @default.
• W2024462898 hasPublicationYear "2000" @default.
• W2024462898 type Work @default.
• W2024462898 sameAs 2024462898 @default.
• W2024462898 citedByCount "12" @default.
• W2024462898 countsByYear W20244628982014 @default.
• W2024462898 countsByYear W20244628982015 @default.
• W2024462898 countsByYear W20244628982016 @default.
• W2024462898 countsByYear W20244628982020 @default.
• W2024462898 countsByYear W20244628982022 @default.
• W2024462898 countsByYear W20244628982023 @default.
• W2024462898 crossrefType "journal-article" @default.
• W2024462898 hasAuthorship W2024462898A5019805308 @default.
• W2024462898 hasAuthorship W2024462898A5039907996 @default.
• W2024462898 hasAuthorship W2024462898A5067942677 @default.
• W2024462898 hasConcept C108204754 @default.
• W2024462898 hasConcept C147597530 @default.
• W2024462898 hasConcept C152365726 @default.
• W2024462898 hasConcept C155647269 @default.
• W2024462898 hasConcept C161790260 @default.
• W2024462898 hasConcept C178790620 @default.
• W2024462898 hasConcept C185592680 @default.
• W2024462898 hasConcept C2776164856 @default.
• W2024462898 hasConcept C2777765387 @default.
• W2024462898 hasConcept C2778597550 @default.
• W2024462898 hasConcept C2778601030 @default.
• W2024462898 hasConcept C59759590 @default.
• W2024462898 hasConcept C65024703 @default.
• W2024462898 hasConcept C68381374 @default.
• W2024462898 hasConcept C75473681 @default.
• W2024462898 hasConcept C98939719 @default.
• W2024462898 hasConceptScore W2024462898C108204754 @default.
• W2024462898 hasConceptScore W2024462898C147597530 @default.
• W2024462898 hasConceptScore W2024462898C152365726 @default.
• W2024462898 hasConceptScore W2024462898C155647269 @default.
• W2024462898 hasConceptScore W2024462898C161790260 @default.
• W2024462898 hasConceptScore W2024462898C178790620 @default.
• W2024462898 hasConceptScore W2024462898C185592680 @default.
• W2024462898 hasConceptScore W2024462898C2776164856 @default.
• W2024462898 hasConceptScore W2024462898C2777765387 @default.
• W2024462898 hasConceptScore W2024462898C2778597550 @default.
• W2024462898 hasConceptScore W2024462898C2778601030 @default.
• W2024462898 hasConceptScore W2024462898C59759590 @default.
• W2024462898 hasConceptScore W2024462898C65024703 @default.
• W2024462898 hasConceptScore W2024462898C68381374 @default.
• W2024462898 hasConceptScore W2024462898C75473681 @default.
• W2024462898 hasConceptScore W2024462898C98939719 @default.
• W2024462898 hasIssue "46" @default.
• W2024462898 hasLocation W20244628981 @default.
• W2024462898 hasOpenAccess W2024462898 @default.
• W2024462898 hasPrimaryLocation W20244628981 @default.
• W2024462898 hasRelatedWork W1999302326 @default.
• W2024462898 hasRelatedWork W2006379281 @default.
• W2024462898 hasRelatedWork W2024462898 @default.
• W2024462898 hasRelatedWork W2040402693 @default.
• W2024462898 hasRelatedWork W2048319004 @default.
• W2024462898 hasRelatedWork W2050132441 @default.
• W2024462898 hasRelatedWork W2070934563 @default.

• next