1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
AUTOR(ES)
Lyra, Bruno F., Morais, Soraya A. de, Rocha, Gerd B., Miller, Joseph, Moura, Gustavo L. C., Simas, Alfredo M., Peppe, Clovis, Athayde-Filho, Petrônio F. de
FONTE
Journal of the Brazilian Chemical Society
DATA DE PUBLICAÇÃO
2010
RESUMO
Cálculos semi-empíricos do tipo AM1-TDHF para a primeira hiperpolarizabilidade estática, β(0), de dezesseis compostos mesoiônicos do sistema 1,3-tiazólio-5-tiolato foram realizados. Com base nos resultados obtidos, dois novos compostos mesoiônicos, 2-(4-nitrofenil)-3-metil-4-(metilfenil)-1,3-tiazólio-5-tiolato e 2-(4-nitrofenil)-3-metil-4-(metoxifenil)-1,3-tiazólio-5-tiolato, foram sintetizados e caracterizados por métodos espectroscópicos e analíticos.
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