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Theoretical Study on Second‐order Nonlinear Optical Properties of Substituted Thiazole Derivatives
Author(s) -
Liu YongJun,
Liu Ying,
Zhao Xian,
Hu HaiQuan,
Zhang DongJu,
Liu ChengBu
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190403
Subject(s) - thiazole , chemistry , nitro , ring (chemistry) , zindo , polarizability , chromophore , medicinal chemistry , computational chemistry , stereochemistry , photochemistry , organic chemistry , molecule , alkyl
Abstract On the basis of ZINDO program, we have designed a program to calculate the nonlinear second‐order polarizability β yk and β μ according to the SOS expression. The second‐order nonlinear optical properties of 4‐nitro‐4′‐dimethylamino‐stilbene and a series of its thiazole derivatives were studied. The calculated results were that: When replacing a benzene ring in 4‐nitro‐4′‐dimethylamino‐stilbene by a thiazole ring, the influence on β values depends on the position of thiazole ring. When the thiazole ring connects with nitro group (acceptor), the β values increase significantly compared with corresponding stilbene derivatives. The β values of 2‐( p ‐donor‐β‐styryl)‐5‐nitro‐thiazole derivatives (2–7) are larger than those of 2‐( p ‐nitro‐β‐styryl)‐5‐donor‐thiazole derivatives (8–13) and 2‐( p ‐donor‐phenyl)‐azo‐5‐nitro‐thiazole derivatives (14–19). The 2‐( p ‐donor‐β‐styryl)‐5‐nitro‐thiazole derivatives (2–7) are good candidates as chromophores duo to their high nonlinearities and potential good thermal stability.