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Journal of the Brazilian Chemical Society

Print version ISSN 0103-5053


LYRA, Bruno F. et al. 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples. J. Braz. Chem. Soc. [online]. 2010, vol.21, n.5, pp.934-940. ISSN 0103-5053.

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.

Keywords : mesoionic compounds; 1,3-thiazolium-5-thiolate; nonlinear optical properties; semiempirical calculations; photonic devices.

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