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利用半经验量子化学方法对薁类视黄醛及其衍生物的电子性质和二阶非线性光学特性进行了理论研究. 结果表明, 2位取代薁类视黄醛质子化Schiff碱具有极大的负一阶分子超极化率(β)值和良好的透明性, 其｜μβ｜ 值已达10?44 esu, 接近文献报道的合成生色团的最大值. 对其电子性质的分析表明, 其非线性源于分子中极大的基态偶极矩与激发态偶极矩之差, 由此带来的负溶剂化变色效应很好地解释了其在极性溶剂中吸收蓝移的特性.
The semi-empirical quantum chemistry method has been used to study the electronic properties and the second-order nonlinear optical properties of the retinoid retinaldehyde and its derivatives. The results show that the substituted nicotinic acid Schiff base with 2-substituted retinoids has a very large The first-order molecular hyperpolarizability (β) value and good transparency show that the | μβ | value reaches 10 ~ 44 esu, which is close to the maximum value of synthetic chromophores reported in the literature. The analysis of its electronic properties shows that, The nonlinearity originates from the difference between the maximum ground state dipole moment and the excited state dipole moment in the molecule. The resulting negative solvatochromic effect explains the blue shift of polar molecules in polar solvents.