1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples

Calculos semi-empiricos do tipo AM1-TDHF para a primeira hiperpolarizabilidade estatica, b(0), de dezesseis compostos mesoionicos do sistema 1,3-tiazolio-5-tiolato foram realizados. Com base nos resultados obtidos, dois novos compostos mesoionicos, 2-(4-nitrofenil)-3-metil-4- (metilfenil)-1,3-tiazolio-5-tiolato e 2-(4-nitrofenil)-3-metil-4-(metoxifenil)-1,3-tiazolio-5-tiolato, foram sintetizados e caracterizados por metodos espectroscopicos e analiticos. Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, b(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means.