Abstract

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.  http://dx.doi.org/10.1590/S0103-50532010000500024.

Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, β(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.

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