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Please use this identifier to cite or link to this item: https://rima.ufrrj.br/jspui/handle/20.500.14407/14654
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dc.contributor.authorRocha, Vinícius Nunes da
dc.date.accessioned2023-12-22T03:04:05Z-
dc.date.available2023-12-22T03:04:05Z-
dc.date.issued2021-08-30
dc.identifier.citationROCHA, Vinícius Nunes da. Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh. 2021. 95 f. Dissertação (Mestrado em Química) - Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, 2021.por
dc.identifier.urihttps://rima.ufrrj.br/jspui/handle/20.500.14407/14654-
dc.description.abstractÉteres alifáticos têm sido indicados como possíveis aditivos para combustíveis, com potencial para reformular as fontes energéticas vigentes. Essa família de moléculas possui relevância tanto na Química Atmosférica quanto na Química de Combustão, e entender sua reatividade é de suma importância para elucidar o comportamento dessas moléculas e modelar um mecanismo reacional preciso. Em seus mecanismos de combustão, a iniciação é dada a partir das reações unimoleculares e bimoleculares, incluindo reações com radicais OH, que seguem um mecanismo de abstração de hidrogênio. Não obstante, na atmosfera, radicais OH são os principais precursores de processos oxidativos desses éteres, via abstrações de hidrogênio. Nesse estudo, continuação de trabalhos anteriores, o foco é elucidar e estudar a reação EVE (vinil etil éter) + OH, a fim de observar a interação desses radicais com uma estrutura mais complexa dos éteres previamente estudados, agora com caminhos de abstração de hidrogênio e adição de OH como possibilidades. Os cálculos teóricos foram realizados no nível M06-2X com base aug-cc-pVTZ, utilizando o programa ORCA. Em comparação com a literatura, esse trabalho traz um maior nível de detalhamento ao embasamento teórico. Através de uma análise conformacional junto a uma distribuição de Boltzmann, foram confirmadas 4 conformações, relevantes para o mecanismo de reação, suas respectivas geometrias dos intermediários e os correspondentes pontos de sela, que mantiveram características semelhantes de suma importância para predição do mecanismo de reação. Suas conexões foram confirmadas por cálculos de caminhos de reação (IRC) e cálculos Scan. Esses cálculos permitiram a proposta de novos caminhos de reação, mostrando múltiplas possibilidades, assim sendo um estudo multiconformacional multirreacional. Todo o mecanismo para a reação foi proposto e os valores relativos de energia incluem correções de energia de ponto zero vibracionais.por
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpor
dc.formatapplication/pdf*
dc.languageporpor
dc.publisherUniversidade Federal Rural do Rio de Janeiropor
dc.rightsAcesso Abertopor
dc.subjectQuímica teóricapor
dc.subjectEVE + OHpor
dc.subjectC4H8Opor
dc.subjectQuímica Atmosféricapor
dc.subjectQuímica de Combustãopor
dc.subjectAtmospheric Chemistryeng
dc.subjectCombustion Chemestryeng
dc.subjectEVE + OHeng
dc.subjectC4H8Oeng
dc.subjectChemical kineticspor
dc.titleEstudo teórico multiconformacional multirreacional da reação de éter etil vinílico + ohpor
dc.title.alternativeMultireactional multiconformational vinyl ethyl ether + oh reaction theoretical studyeng
dc.typeDissertaçãopor
dc.description.abstractOtherAliphatic ethers have been indicated as a possibility as fuels addictive, with potential to reformulate the energetic matrix. This molecule family has relevancy as much in Atmospheric Chemistry as Combustion Chemistry, and learn its reactivity is important to elucidate its behavior and modulate a precise reactional mechanism. The combustion mechanism starts by unimolecular and bimolecular reactions with OH radicals, following a hydrogen abstraction mechanism. In a similar way, at an atmospheric system, OH radicals are the mainly precursors of these ethers oxidate processes, by hydrogen abstraction mechanisms. This study, as a continuation of previous works, has focus on elucidate the EVE + OH reaction on purpose to observe the interaction of these radicals with more complex structure of the previous studied ether, now with the possibility of addiction channels besides hydrogen abstraction channels. The theoretical calculations have been realized with M06-2x level and aug-cc-pVTZ basis utilizing ORCA software. In comparison with the literature, this work brings a more detailed approach to the theoretical study. By a conformational analysis together with a Boltzmann’s distribution, 4 conformations have been confirmed relevant to the reaction mechanism, its respective intermediates geometries and its correspondents saddle points, that shown similarities of extreme importance to the prediction of the reaction mechanism. Its connectivity was confirmed by Intrinsic Reaction Coordinate (IRC) and Scan calculations. Those calculations allowed the proposal of new reaction channels, showing multiple possibilities, setting then a multiconformational multireactional study.eng
dc.contributor.advisor1Bauerfeldt, Glauco Favilla
dc.contributor.advisor1ID069.023.487-23por
dc.contributor.advisor1IDhttps://orcid.org/0000-0001-5906-7080por
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/1876040291299143por
dc.contributor.referee1Bauerfeldt, Glauco Favilla
dc.contributor.referee1ID069.023.487-23por
dc.contributor.referee1IDhttps://orcid.org/0000-0001-5906-7080por
dc.contributor.referee1Latteshttp://lattes.cnpq.br/1876040291299143por
dc.contributor.referee2Monte, Elizete Ventura do
dc.contributor.referee2IDhttps://orcid.org/0000-0002-1015-7824por
dc.contributor.referee2Latteshttp://lattes.cnpq.br/0792089842728963por
dc.contributor.referee3Sant'Anna, Carlos Mauricio Rabello de
dc.contributor.referee3IDhttps://orcid.org/0000-0003-1989-5038por
dc.contributor.referee3Latteshttp://lattes.cnpq.br/2087099684752643por
dc.contributor.referee4Baptista, Leonardo
dc.contributor.referee4IDhttps://orcid.org/0000-0001-9433-3313por
dc.contributor.referee4Latteshttp://lattes.cnpq.br/2182432135517042por
dc.contributor.referee5Silva, Gustavo Bezerra da
dc.contributor.referee5Latteshttp://lattes.cnpq.br/0303078626976737por
dc.creator.ID159.620.367-60por
dc.creator.IDhttps://orcid.org/0000-0002-2557-3871por
dc.creator.Latteshttp://lattes.cnpq.br/5217191640471435por
dc.publisher.countryBrasilpor
dc.publisher.departmentInstituto de Químicapor
dc.publisher.initialsUFRRJpor
dc.publisher.programPrograma de Pós-Graduação em Químicapor
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dc.subject.cnpqQuímicapor
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dc.originais.urihttps://tede.ufrrj.br/jspui/handle/jspui/6873
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