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OALib Journal期刊
ISSN: 2333-9721
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c_(36)富勒烯氮杂环衍生物的分子第一超极化率理论研究
, PP. 66-70
Keywords: c36富勒烯衍生物,cphf,第一超极化率
Abstract:
利用hf/3-21g方法对18种c36富勒烯氮杂环衍生物进行了结构优化,并通过频率分析考察了优化的结构是否稳定.利用cphf/3-21g方法计算了体系的第一超极化率及其它物理性质.计算结果表明,设计的分子属于一维电荷转移体系,然而,其性质与传统的d-π-a体系的性质有许多差异.取代基r为吸电子基以及体系较小的能隙能有效地提高体系的第一超极化率.本文设计的c36氮杂环衍生物的β/λmax较大,是一类非线性光学响应强且透光性好的新型非线性光学材料.
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