摘要
利用少态模型和密度泛函理论计算了新近合成的三个具有有机杂环结构的苯并噻唑衍生物的非线性光学性质.计算结果表明,随着有机分子的!电子离域结构的增大,最大吸收峰红移.当共轭链较长时,共轭链的增长对增强分子双光子吸收截面的影响远大于吸电子基强度变化的影响.该类分子具有较好的双光子吸收特性.并推测了三个分子的电荷转移过程.
The nonlinear optical properties of three benzothiazolyl-derivatives newly synthesized were calculated using few-state model and DFT method. The results showed that a red-shift of the maximum absorption took place when the delocalization of the π electrons in the organic molecules increases. When the conjugate chain had a longer size, the contribution of the increasing size of the conjugate chain on the increasing cross section was much more important than that of changing of electron drawing group. This kind of molecule had a better TPA （two-photon absorption） characteristic.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2007年第2期228-231,共4页
Acta Physico-Chimica Sinica
基金
山东省自然科学基金(Y2004A08)资助项目
关键词
分子光子学
双光子吸收截面
密度泛函理论
少态模型
有机杂环分子
Molecule photonics
Two-photon absorption
Density function theory
Few-state model
Heteroatomic ring molecules
