Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh

Bibliographic Details
Main Author: Rocha, Vinícius Nunes da
Publication Date: 2021
Format: Master thesis
Language: por
Source: Repositório Institucional da UFRRJ
Download full: https://rima.ufrrj.br/jspui/handle/20.500.14407/14654
Summary: Éteres 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.
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spelling Rocha, Vinícius Nunes daBauerfeldt, Glauco Favilla069.023.487-23https://orcid.org/0000-0001-5906-7080http://lattes.cnpq.br/1876040291299143Bauerfeldt, Glauco Favilla069.023.487-23https://orcid.org/0000-0001-5906-7080http://lattes.cnpq.br/1876040291299143Monte, Elizete Ventura dohttps://orcid.org/0000-0002-1015-7824http://lattes.cnpq.br/0792089842728963Sant'Anna, Carlos Mauricio Rabello dehttps://orcid.org/0000-0003-1989-5038http://lattes.cnpq.br/2087099684752643Baptista, Leonardohttps://orcid.org/0000-0001-9433-3313http://lattes.cnpq.br/2182432135517042Silva, Gustavo Bezerra dahttp://lattes.cnpq.br/0303078626976737159.620.367-60https://orcid.org/0000-0002-2557-3871http://lattes.cnpq.br/52171916404714352023-12-22T03:04:05Z2023-12-22T03:04:05Z2021-08-30ROCHA, 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.https://rima.ufrrj.br/jspui/handle/20.500.14407/14654Éteres 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.CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível SuperiorAliphatic 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.application/pdfporUniversidade Federal Rural do Rio de JaneiroPrograma de Pós-Graduação em QuímicaUFRRJBrasilInstituto de QuímicaQuímica teóricaEVE + OHC4H8OQuímica AtmosféricaQuímica de CombustãoChemical kineticsAtmospheric ChemistryCombustion ChemestryEVE + OHC4H8OQuímicaEstudo teórico multiconformacional multirreacional da reação de éter etil vinílico + ohMultireactional multiconformational vinyl ethyl ether + oh reaction theoretical studyinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisAGUILERA SAMMARITANO, M., GONZÁLEZ VERA, M., MARCELO COMETTO, P., NICOLA TEJERO, T., BAUERFELDT, G. F., MELLOUKI, A.. Temperature dependence of rate coefficients for the gas phase reaction of OH with 3-chloropropene. A theoretical and experimental study. Chemical Physics Letters 2020, 137757. ANDERSEN, A., CARTER, E. A. 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Ivanovo, Russia, 2005. <https://chemcraftprog.com>.https://tede.ufrrj.br/retrieve/74561/2021%20-%20Vin%c3%adcius%20Nunes%20da%20Rocha.pdf.jpghttps://tede.ufrrj.br/jspui/handle/jspui/6873Submitted by Leticia Schettini (leticia@ufrrj.br) on 2023-08-28T12:21:43Z No. of bitstreams: 1 2021 - Vinícius Nunes da Rocha.pdf: 3409935 bytes, checksum: b8cafd7a98291f65289ac79e9ace7f02 (MD5)Made available in DSpace on 2023-08-28T12:21:43Z (GMT). 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dc.title.por.fl_str_mv Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
dc.title.alternative.eng.fl_str_mv Multireactional multiconformational vinyl ethyl ether + oh reaction theoretical study
title Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
spellingShingle Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
Rocha, Vinícius Nunes da
Química teórica
EVE + OH
C4H8O
Química Atmosférica
Química de Combustão
Chemical kinetics
Atmospheric Chemistry
Combustion Chemestry
EVE + OH
C4H8O
Química
title_short Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
title_full Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
title_fullStr Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
title_full_unstemmed Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
title_sort Estudo teórico multiconformacional multirreacional da reação de éter etil vinílico + oh
author Rocha, Vinícius Nunes da
author_facet Rocha, Vinícius Nunes da
author_role author
dc.contributor.author.fl_str_mv Rocha, Vinícius Nunes da
dc.contributor.advisor1.fl_str_mv Bauerfeldt, Glauco Favilla
dc.contributor.advisor1ID.fl_str_mv 069.023.487-23
https://orcid.org/0000-0001-5906-7080
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/1876040291299143
dc.contributor.referee1.fl_str_mv Bauerfeldt, Glauco Favilla
dc.contributor.referee1ID.fl_str_mv 069.023.487-23
https://orcid.org/0000-0001-5906-7080
dc.contributor.referee1Lattes.fl_str_mv http://lattes.cnpq.br/1876040291299143
dc.contributor.referee2.fl_str_mv Monte, Elizete Ventura do
dc.contributor.referee2ID.fl_str_mv https://orcid.org/0000-0002-1015-7824
dc.contributor.referee2Lattes.fl_str_mv http://lattes.cnpq.br/0792089842728963
dc.contributor.referee3.fl_str_mv Sant'Anna, Carlos Mauricio Rabello de
dc.contributor.referee3ID.fl_str_mv https://orcid.org/0000-0003-1989-5038
dc.contributor.referee3Lattes.fl_str_mv http://lattes.cnpq.br/2087099684752643
dc.contributor.referee4.fl_str_mv Baptista, Leonardo
dc.contributor.referee4ID.fl_str_mv https://orcid.org/0000-0001-9433-3313
dc.contributor.referee4Lattes.fl_str_mv http://lattes.cnpq.br/2182432135517042
dc.contributor.referee5.fl_str_mv Silva, Gustavo Bezerra da
dc.contributor.referee5Lattes.fl_str_mv http://lattes.cnpq.br/0303078626976737
dc.contributor.authorID.fl_str_mv 159.620.367-60
https://orcid.org/0000-0002-2557-3871
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/5217191640471435
contributor_str_mv Bauerfeldt, Glauco Favilla
Bauerfeldt, Glauco Favilla
Monte, Elizete Ventura do
Sant'Anna, Carlos Mauricio Rabello de
Baptista, Leonardo
Silva, Gustavo Bezerra da
dc.subject.por.fl_str_mv Química teórica
EVE + OH
C4H8O
Química Atmosférica
Química de Combustão
Chemical kinetics
topic Química teórica
EVE + OH
C4H8O
Química Atmosférica
Química de Combustão
Chemical kinetics
Atmospheric Chemistry
Combustion Chemestry
EVE + OH
C4H8O
Química
dc.subject.eng.fl_str_mv Atmospheric Chemistry
Combustion Chemestry
EVE + OH
C4H8O
dc.subject.cnpq.fl_str_mv Química
description Éteres 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.
publishDate 2021
dc.date.issued.fl_str_mv 2021-08-30
dc.date.accessioned.fl_str_mv 2023-12-22T03:04:05Z
dc.date.available.fl_str_mv 2023-12-22T03:04:05Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
status_str publishedVersion
dc.identifier.citation.fl_str_mv ROCHA, 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.
dc.identifier.uri.fl_str_mv https://rima.ufrrj.br/jspui/handle/20.500.14407/14654
identifier_str_mv ROCHA, 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.
url https://rima.ufrrj.br/jspui/handle/20.500.14407/14654
dc.language.iso.fl_str_mv por
language por
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