摘要
在B3LYP/6-31G水平上研究了含亚胺和胆甾烯基不对称液晶二聚体的几何结构、电子吸收光谱和二阶非线性光学性质。研究结果表明,该类化合物分子的最强电子跃迁主要源于分子HOMO→LUMO的π→π＊跃迁,对应的最大吸收波长位于337-349 nm范围,属于近紫外区。减小分子的中心柔性间隔基的长度和提高端接基的吸电子能力可以增强该类液晶的二阶非光学性质。
The geometry,electronic absorption spectra and second-order nonlinear optical properties of unsymmetrical liquid crystalline dimmers with imine and cholesteryl moieties were studied at the level of B3LYP/6-31G.The results showed that the maximum absorption electronic transition of the title compounds were from the highest occupied molecular orbital to the lowest unoccupied molecular orbital（π→π＊）,and the maximum absorption wavelength was in 337~349 nm,belonging to the UV.Decrease of central soft spacer length and increase of the attraction electron capacity of the terminal substituent group can enhance the second-order optical properties of the title compounds.
出处
《光学学报》
EI
CAS
CSCD
北大核心
2010年第5期1418-1421,共4页
Acta Optica Sinica
基金
国家自然科学基金(50811140156)
四川省教育厅自然科学基金(07ZA093)
四川师范大学科研创新团队研究基金(025156)资助课题
关键词
电子光谱
二阶非线性光学性质
亚胺基
胆甾烯基
密度泛函理论
electronic spectra
the second-order nonlinear optical property
imino
cholesteryl
density functional theory
