含氮和硼掺杂的六元环的非线性光学化合物的几何结构和第一超极化率
함담화붕참잡적륙원배적비선성광학화합물적궤하결구화제일초겁화솔
Geometries and First Hyperpolarizabilities of Nonlinear Optical Compounds Containing Nitrogen-and Boron-doped Six-membered Rings
  • 万方数据
    南京师大学报（自然科学版） 남경사대학보（자연과학판）
    JOURNAL OF NANJING NORMAL UNIVERSITY (NATURAL SCIENCE EDITION)
    2009年 4期 72-76 ,共5页

    贾玉波%江丽芝%朱小蕾

    가옥파%강려지%주소뢰

    HF%杂环%非线性光学%第一超极化率 HF%雜環%非線性光學%第一超極化率
    HF%잡배%비선성광학%제일초겁화솔
    HF%heterocycle%non-linear optics%first hyperpolarizability
    采用HF/6-31G(d)//CPHF/6-31G(d)方法研究了含氮和硼掺杂的六元环非线性光学化合物的优化结构、第一超极化率和其它物理性质.根据计算结果分析和讨论了推/吸电子基团的取代位置和极化率对体系的超极化率的影响.本文的研究结果有助于设计新型的非线性光学材料.
    채용HF/6-31G(d)//CPHF/6-31G(d)방법연구료함담화붕참잡적륙원배비선성광학화합물적우화결구、제일초겁화솔화기타물이성질.근거계산결과분석화토론료추/흡전자기단적취대위치화겁화솔대체계적초겁화솔적영향.본문적연구결과유조우설계신형적비선성광학재료.
    The optimized structures, first hyperpolarizabilities and other physical properties of title molecules are investigated using the HF/6-31G(d)//CPHF/6-31G(d) method. The effect of substituent position of donor/acceptor and polarizability on the first hyperpolarizabilities of systems is analyzed and discussed based on the results, which is helpful for designing novel non-linear optical materials.
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