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dc.contributor.authorXavier Junior, Neubi Francisco
dc.date.accessioned2023-12-22T03:03:12Z-
dc.date.available2023-12-22T03:03:12Z-
dc.date.issued2018-02-19
dc.identifier.citationXAVIER JUNIOR, Neubi Francisco. Análise conformacional e reações unimoleculares da glicina e seu cátion. 2018. 78 f.. Dissertação (Mestrado em Química) - Instituto de Ciências Exatas, Universidade Federal Rural do Rio de Janeiro, Seropédica, 2018.por
dc.identifier.urihttps://rima.ufrrj.br/jspui/handle/20.500.14407/14570-
dc.description.abstractA origem da vida é uma das perguntas mais antigas da humanidade e estudos sobre as fontes das primeiras moléculas biológicas podem trazer algumas respostas. Neste sentido, a observação do comportamento das moléculas biológicas no meio interestelar (ISM – interestellar medium) é de grande importância, pois, o espaço tem condições hostis, similares à atmosfera da Terra primitiva. A glicina é o menor aminoácido existente e é supostamente responsável pelas primeiras ligações peptídicas no planeta. Embora, pela baixa temperatura e condições de extremo vácuo, a glicina se encontre predominantemente em fase sólida no ISM, o impacto com fótons e partículas altamente energéticas é um dos mecanismos que promovem, neste ambiente, o transporte de uma fração da glicina para fase gasosa. Portanto, o entendimento da estrutura e reatividade da glicina, em sistema isolado, torna-se uma contribuição importante para a ciência. Neste trabalho é apresentado uma análise conformacional e as reações unimoleculares da glicina. Os possíveis fenômenos de impacto de alta energia podem também fazer com que ocorra a dessorção acompanhada da ionização dessa espécie, logo, foram conduzidos cálculos par aa forma neutra e cátion radical. Cálculos teóricos foram realizados com o auxílio da Teoria do Funcional da Densidade (DFT), utilizando o funcional B3LYP e bases 6-31G++(d,p) e 6-311G++(2d,2p), juntamente com cálculos single-point em nível CCSD(T), para uma melhor descrição da energia eletrônica. Coeficientes de velocidade para as reações foram calculados em diversas temperaturas, desde próximas ao zero absoluto (50 K) até a temperatura ambiente (300 K) adotando a teoria de estado de transição variacional canônica. Ainda para mitigar as condições no ISM, coeficientes de velocidade variacionais microcanônicos foram calculados. A análise conformacional da glicina foi analisada através de um esquema termodinâmico e cinético de interconversões, tendo sido encontrados oito pontos estacionários de mínimo de energia para a forma neutra e quatro para a forma cátion radical. Uma nova denominação, com base no ângulo diedro dos confôrmeros foi proposta. As barreiras de interconversão, relativas ao confôrmero de menor energia, são maiores do que a energia térmica do sistema (na faixa de temperatura estudada, 50 – 300 K), logo os confôrmeros não estão distribuídos de forma equivalente. Os confôrmeros de menor energia da glicina em forma neutra e cátion radical representam, respectivamente, 75% e 100% da população a 300 K. O canal de reação mais favorecido da glicina (forma neutra, estado eletrônico fundamental) é a desaminação, com uma barreira de 44,76 kcal mol-1 em relação ao confôrmero reativo. A decomposição mais favorecida para a forma cátion radical, gera os produtos H, CO2 e (CH2NH2)+ com um limite de dissociação de 18,03 kcal mol-1 em relação ao confôrmero de menor energia. Esquemas cinéticos globais, incluindo as reações de interconversão e decomposição foram propostas tanto para a forma neutra quanto para o cátion radical e os coeficientes de velocidade globais foram calculados. A partir dos resultados deste trabalho e através de comparações com resultados experimentais, este estudo sugere que o cátion é o transiente mais provável deste aminoácido no ISMpor
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.subjectaminoácidospor
dc.subjectastroquímicapor
dc.subjectcinética químicapor
dc.subjectquímica teóricapor
dc.subjectamino acidseng
dc.subjectastrochemistryeng
dc.subjectchemical kineticseng
dc.subjecttheoretical chemistryeng
dc.titleAnálise conformacional e reações unimoleculares da glicina e seu cátionpor
dc.title.alternativeConformational analysis and unimolecular reactions of glycine and its cationeng
dc.typeDissertaçãopor
dc.description.abstractOtherThe origin of life is one of humanity’s most ancient questions. Studies about the source of the first biologicals molecules can bring some answers. Hence, the knowledge concerning the behavior of biologicals molecules in the ISM (interstellar medium) is of great importance because of space hostile conditions that are similar to the primitive Earth`s atmosphere. Glycine is the smallest amino acid and one of the responsible for the first peptide bonds in the planet. Due to the low temperature and extreme vacuum conditions, glycine is predominantly found in solid phase in the ISM. The impact with photons and highly energetic particles is a mechanism that, in this environment, promotes the transport of a fraction of the glycine to the gas phase. Therefore, understanding the structure and reactivity of glycine as an isolated system becomes an important contribution to science. In this work, a conformational analysis and unimolecular reactions of glycine are presented. This work presents a conformational analysis and gas phase decomposition description for glycine, as an isolated system. High energy impact phenomena can also cause the desorption followed by ionization of this species. Therefore, calculations for the neutral glycine and its radical cation have been performed. Theoretical calculations at the B3LYP and M06-2X levels, with the 6-31++(d,p) and 6- 311++(2d,2p) basis sets have been chosen. Also, single-point calculations at the CCSD(T) level have been performed, for a better description of the electronic energies. Rate coefficients have been calculated at different temperatures (50 K – 300 K), adopting the canonical variational transition state theory. In order to mitigate the ISM conditions, microcanonical variational rate coefficients have also been predicted. Glycine conformational analysis has been investigated throughout a thermodynamic and kinetic interconversion scheme. Eight stationary points, characterized as minimum energy points, have been located for neutral glycine while four have been found for radical cation glycine. A conformer denomination based on the dihedral angles has been proposed. The minimum energy conformer of neutral form accounts for 75% of the population at 300 K while that for the glycine radical cation represents approximately 100% of the population at the same temperature. The interconversion barriers were higher than RT value at the studied temperatures. The most favorable decomposition channel for neutral glycine is the deamination, with the barrier height of 44.76 kcal mol-1. The most favorable reaction channel for radical cation glycine is the dissociation forming the products H, CO2 and (CH2NH2)+ with a dissociation limit of 18.03 kcal mol-1 considering the lowest energy conformer for glycine radical cation. Considering all the reported information, this study suggests that radical cation is the most possible intermediate for observed products from this amino acid reactions at the ISM conditionseng
dc.contributor.advisor1Bauerfeldt, Glauco Favilla
dc.contributor.advisor1ID069.023.487-23por
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/1876040291299143por
dc.contributor.advisor-co1Baptista, Leonardo
dc.contributor.advisor-co1ID053.6120.556-89por
dc.contributor.advisor-co1Latteshttp://lattes.cnpq.br/2182432135517042por
dc.contributor.referee1Bauerfeldt, Glauco Favilla
dc.contributor.referee2Baptista, Leonardo
dc.contributor.referee3Castilho, Roberto Barbosa de
dc.contributor.referee4Klachquin, Graciela Árbilla de
dc.creator.ID125.815.237-19por
dc.creator.Latteshttp://lattes.cnpq.br/4668989034458574por
dc.publisher.countryBrasilpor
dc.publisher.departmentInstituto de Ciências Exataspor
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/4897
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