【摘要】 用密度泛函理论方法计算了系列含乙硅烷的推拉型有机分子的结构、电子性质和非线性光学(NLO)性质。该系列分子具有典型的电子供体-共轭桥-电子受体结构,其中乙硅烷的饱和Si Si键嵌入共轭桥,改变了共轭体系的电子性质,导致分子的电子吸收光谱、偶极矩、极化率、超极化率、结晶行为等发生显著改变。在比较研究该系列化合物电子结构的基础上,提出了进一步优化其NLO响应的方法。更多还原

【Abstract】 The structure,electronic and nonlinear optical property of a series of push-pull organic molecules with an embedded disilane is studied using density functional theory calculation. These molecules possess a typical electron donor-conjugation path-electron acceptor structure in which the conjugation path is partly blocked by the saturate Si-Si bond of disilane. The conjugation nature of these molecules then varies and leads to significant change in their electronic absorption spectra,dipole moment,polarizability,hyperpolarizability and crystallization. A strategy for optimizing the NLO response of these chromophores is proposed upon a comparative study of their electronic structures.更多还原