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dc.contributor.authorReis, André Henrique Araujo-
dc.date.available2012-03-19-
dc.date.available2020-03-20T00:27:53Z-
dc.date.issued2012-06-13-
dc.identifier.urihttp://repositorioinstitucional.uea.edu.br//handle/riuea/2413-
dc.description.abstractThe UV / visible norharmana (9H-pyrido [3,4-b] indole) (NH) and aniline dissolved in ethanol were studied. The NH is found in cigarette smoke in high concentrations, cooked meat, cooked fish, and was detected in the urine of people and in breast milk, and is also found in some plants of the Amazon, for example, chacrono (Psychotria viridis) , and is known for its active principle hallucinogen. The aniline is present in cigarette smoke in concentrations too high, and is an important raw material in the chemical industry. Were calculated excitation energies, forces the oscillator to NH, and aniline (9-(4'-Aminophenyl)-9H-pyrido [3,4-b] indole) (APNH) with the Density Functional Theory dependent time using the B3LYP functional and basis set 6-31G *. The spectra of the molecules were simulated and compared with the experimental spectra to analyze and interpret the observed spectra. The mutagenic / carcinogenic of APNH was discussed based on the RHF/6-31G * ab initio calculations made to determine the molecular structure and atomic charges Key words: APNH, UV absorption spectra, Time Dependent Density Functional Theory -TFDDT, ab inítio method.pt_BR
dc.languageporpt_BR
dc.publisherUniversidade do Estado do Amazonaspt_BR
dc.rightsAcesso Abertopt_BR
dc.rightsAtribuição-NãoComercial-SemDerivados 3.0 Brasil*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/br/*
dc.subjectNorharmanapt_BR
dc.subjectAnilinapt_BR
dc.subjectorbitais molecularespt_BR
dc.subjectQuímica computacionalpt_BR
dc.titleEstudo Espectroscópio experimental e Teórico do novo mutagênico /carcinogênico aminofenilnorharmanapt_BR
dc.typeDissertaçãopt_BR
dc.date.accessioned2020-03-20T00:27:53Z-
dc.contributor.advisor1Marques, Alberto dos Santos-
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/9942676168552776pt_BR
dc.contributor.referee1Marques, Alberto dos Santos-
dc.contributor.referee1Latteshttp://lattes.cnpq.br/9942676168552776pt_BR
dc.contributor.referee2Nunez, Cecilia Veronica-
dc.contributor.referee2Latteshttp://lattes.cnpq.br/2046473694108264pt_BR
dc.contributor.referee3Pereira, Luiza Gabriel-
dc.contributor.referee3Latteshttp://lattes.cnpq.br/8481836940473225pt_BR
dc.creator.Latteshttp://lattes.cnpq.br/9577717582190721pt_BR
dc.description.resumoOs espectros UV/Visivel da norharmana (9H-pyrido[3,4-b]indol) (NH) e da anilina dissolvidas em etanol, foram estudados. A NH é encontrada na fumaça de cigarro em alta concentração, carne cozinhada, peixe assado, e foi detectado na urina de pessoas e no leite materno, e também é encontrada em algumas plantas da Amazônia como, por exemplo, a chacrono (Psichotria viridis), e è conhecida por seu principio ativo alucinógeno. A anilina está presente na fumaça de cigarro em alta concentração também, e é uma importante matéria prima na indústria química. Foram calculadas as energias de excitação, força do oscilador, para a NH, anilina e (9-(4'-aminophenyl)-9H-pyrido[3,4-b]indol) (APNH) com a Teoria Funcional da Densidade dependente do tempo usando o funcional B3LYP e o conjunto de bases 6-31G*. Os espectros das moléculas foram simulados e comparados com os espectros experimentais para analisar e interpretar os espectros observados. A atividade mutagênica/carcinogênica da APNH foi discutida com base nos cálculos ab inítio RHF/6-31G* feitos para determinação da estrutura molecular e cargas atômicas. Palavras chaves: APNH, Espectros de absorção UV, Teoria Funcional da Densidade dependente do tempo- TFDDT, método ab inítio.pt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.programPrograma de Pós-Graduação em Biotecnologia e Recursos Naturaispt_BR
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dc.subject.cnpqBiotecnologiapt_BR
dc.publisher.initialsUEApt_BR
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