Abstract: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 iso...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 Li3and Li3O 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.Read More
Publication Year: 2014
Publication Date: 2014-03-11
Language: en
Type: article
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