Estudo Espectroscópio experimental e Teórico do novo mutagênico /carcinogênico aminofenilnorharmana

• Ano de defesa: 2012
• Autor(a) principal: Reis, André Henrique Araujo
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade do Estado do Amazonas; Brasil; UEA; Programa de Pós-Graduação em Biotecnologia e Recursos Naturais
• Palavras-chave em Português: Norharmana; Anilina; orbitais moleculares; Química computacional; Biotecnologia
• Link de acesso: https://ri.uea.edu.br/handle/riuea/2103

The 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.