【摘要】 本文测定了26个蒽醌型二色性染料的有序参数S,计算了染料分子π电子云在分子长轴上的投影长度l,发现S随l的增长而增大,当长度达到2nm左右时,增大趋势就十分缓慢。用PPP-D程序计算了染料分子的基态和激发态的偶极矩,发现染料分子在液晶中有序参数随着染料分子基态和激发态偶极矩之间夹角θ的减小而增大。更多还原

【Abstract】 The order parameter S of 26 dichroic dyes of anthraquinone type were determined. The lengths, l of projection on the molecular major-axis of π-electron cloud of the dyes were calculated. The S were found increasing with l. The dipole moments of molecules in ground state and excited state were calculated with the help of PPP-D procedure, The order parameters of dye molecules in liquid crystal were found increasing with decrease of angles between dipole moments of molecules in ground and exited states. These results provide a theoretical basis for designing anthraquinone dyes with high order parameters.更多还原