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电子化物Li3@calix[4] pyrrole和Li3O@calix[4] pyrrole的结构及非线性光学性质的理论研究
  • ISSN号：0251-0790
  • 期刊名称：《高等学校化学学报》
  • 时间：0
  • 分类：O641[理学—物理化学;理学—化学]
  • 作者机构：[1]吉林大学理论化学研究所,理论化学计算国家重点实验室,长春130023
  • 相关基金：国家自然科学基金（批准号：21173095,21173098,21303066）资助.
作者： 侯娜[1], 李莹[1], 吴迪[1], 李志儒[1]
关键词： 电子化物, 密度泛函理论, 超碱金属, 一阶超极化率, 非线性光学性质, Electride, Density functional theory, Superalkali, First hyperpolarizability, Nonlinear optical property
中文摘要：

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.

英文摘要：

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.

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期刊信息
  • 《高等学校化学学报》
  • 北大核心期刊（2011版）
  • 主管单位:中华人民共和国教育部
  • 主办单位:吉林大学 南开大学
  • 主编：周其凤
  • 地址：吉林大学南胡校区
  • 邮编：130012
  • 邮箱：cjcu@jlu.edu.cn
  • 电话：0431-88499216
  • 国际标准刊号：ISSN：0251-0790
  • 国内统一刊号：ISSN：22-1131/O6
  • 邮发代号:12-40
  • 获奖情况:
  • 首届及第二届国家期刊奖,连续两届“百种中国杰出学术期刊”,中国期刊方阵“双高”期刊
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  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国工程索引,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:50676