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

Journal of the Brazilian Chemical Society

Lyra, Bruno F.¹  Athayde-Filho, Petrônio F. de¹  Simas, Alfredo M.¹  Peppe, Clovis¹  Rocha, Gerd B.¹  Moura, Gustavo L. C.¹  Miller, Joseph¹  Universidade Federal da Paraíba, Recife, Brazil¹  Morais, Soraya A. de¹  Universidade Federal da Paraíba, João Pessoa, Brazil¹  Universidade Federal de Santa Maria, Santa Maria, Brazil¹ 

关键词: mesoionic compounds;    1;    3-thiazolium-5-thiolate;    nonlinear optical properties;    semiempirical calculations;    photonic devices;   

DOI  :  10.1590/S0103-50532010000500024

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

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.

【 授权许可】

Unknown