CAJ | 학술논문

在密度泛函理论理论水平上,采用响应理论方法计算了一系列2,6-donor-acceptor 二噻吩并磷杂茂衍生物分子的单、双光子吸收性质。理论计算结果表明该系列分子都具有较大的双光子吸收截面,并且分子中心的磷原子无论被氧化还是金属配合,其双光子吸收截面几乎保持不变。此外,还考虑了溶剂效应对分子光学性质的影响,研究表明分子能级发生了溶剂化蓝移,并且分子的单光子和双光子吸收性质随着溶剂极性表现出非单调变化。
재밀도범함이론이론수평상,채용향응이론방법계산료일계렬2,6-donor-acceptor 이새분병린잡무연생물분자적단、쌍광자흡수성질。이론계산결과표명해계렬분자도구유교대적쌍광자흡수절면,병차분자중심적린원자무론피양화환시금속배합,기쌍광자흡수절면궤호보지불변。차외,환고필료용제효응대분자광학성질적영향,연구표명분자능급발생료용제화람이,병차분자적단광자화쌍광자흡수성질수착용제겁성표현출비단조변화。
The analytical response theory is used to explore the one-and two-photon absorption proper-ties of a series of 2,6-donor-acceptor dithienophospholes derivatives.The computational results show that these compounds are good two-photon absorption materials,and the two-photon features of the de-rivatives are found to remain almost unaltered either by oxidation or complexation.Moreover,the sol-vent effect is considered,showing that solvatochromic shift is blue shift and the one-and two-photon ab-sorptions appear a nonmonotonic variation with regard to the polarity of solvent.