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OALib Journal期刊
ISSN: 2333-9721
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新型d-π-a分子的设计及第一超极化率的理论研究
, PP. 73-77
Keywords: 杂环,非线性光学,第一超极化率,三氰呋喃
Abstract:
采用hf/6-31g(d)//cphf/6-31g(d)方法研究了42个设计d-π-a分子的结构、分子的第一超极化率和其它物理性质.研究结果表明,取代基、分子内电荷转移、前线轨道能隙和偶极矩等对设计分子的第一超极化率有影响.本文的研究结果为设计和合成性能优良的有机非线性光学(nlo)材料提供理论指导.
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