CAJ | 학술논문

对超碱金属电子化物Li3@calix[4]pyrrole和Li3O@calix[4]pyrrole的几何结构、相对稳定性和非线性光学性质进行了理论研究.2个体系分别含有4个和2个稳定异构体.通过与Li@calix[4]pyrrole比较发现，以超碱金属Li3和Li3 O 为电子供体可以给体系带来更大的非线性光学响应.当 Li3和 Li3 O 分子平面与calix[4]pyrrole配体的4个N原子构成的平面平行作用时，超碱金属的电离程度更高，体系具有更大的一阶超极化率值.
대초감금속전자화물Li3@calix[4]pyrrole화Li3O@calix[4]pyrrole적궤하결구、상대은정성화비선성광학성질진행료이론연구.2개체계분별함유4개화2개은정이구체.통과여Li@calix[4]pyrrole비교발현，이초감금속Li3화Li3 O 위전자공체가이급체계대래경대적비선성광학향응.당 Li3화 Li3 O 분자평면여calix[4]pyrrole배체적4개N원자구성적평면평행작용시，초감금속적전리정도경고，체계구유경대적일계초겁화솔치.
The geometrical structures, relative stabilities and nonlinear optical properties of superalkali-based electrides Li3@calix[4]pyrrole and Li3O@calix[4]pyrrole were studied in theory. Four and two isomers were identified for Li3@calix[4]pyrrole and Li3O@calix[4]pyrrole, respectively. The results show that, replacing alkali metal with superalkalis brings larger NLO responses to the electrides. In addition, the Li3 and Li3 O molecules are ionized to a greater degree when they are parallel to the plane composed by four N atoms of the calix[4]pyrrole complexant. As a result, such structures exhibit larger first hyperpolarizabilities(β0) than the other isomers.