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

Bruno F. Lyra²  Soraya A. De Morais²  Gerd B. Rocha²  Joseph Miller¹  Gustavo L. C. Moura¹  Alfredo M. Simas¹  Clovis Peppe¹  Petrônio F. De Athayde-filho² 

[1] ,Universidade Federal da Paraíba Departamento de Química João Pessoa PB ,Brazil

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

DOI  :  10.1590/S0103-50532010000500024

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】

CC BY   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License