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3-甲基-4-硝基吡啶氧中甲基对二阶非线性光学性质的作用 被引量：2

The Methyl Group Dependence of the Nonlinear Optical Properties of 3-Methyl-4-Nitropyridine-N-Oxide
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摘要 　研究了3-甲基4-硝基吡啶氧中甲基对二阶非线性光学性质和晶体结构的影响,用量子化学方法计算分析了标题化合物的电子和微观二阶非线性光学性质.结果表明甲基对分子内电荷转移和分子二阶非线性光学系数几乎没有影响,但它对材料的非中心对称的晶体结构起着决定性的作用,从而成为材料呈现很强的宏观二阶非线性光学性质的决定性基团. The effects of methyl group in 3methyl4nitropyridineNoxide (POM) on the secondorder nonlinear optical properties and the crystal structure were studied,and a semiempirical analysis on the electronic and microscopic properties was carried out.The results reveal that the intromolecular charge transfer and the molecular hyperpolarizability hardly had dependence on CH3 group.But it is the methyl group that determines the favorite noncentrosymmetric crystal structure and therefore the excellent macroscopic nonlinearity of POM.
作者 赵波 周志华
机构地区 南京师范大学化学与环境科学学院
出处 《南京师大学报（自然科学版）》 CAS CSCD 2003年第2期52-55,共4页 Journal of Nanjing Normal University(Natural Science Edition)
基金 江苏省有机合成重点实验室资助项目(K2009).
关键词 3-甲基-4-硝基吡啶氧 甲基 二阶非线性光学性质 晶体结构 量子化学计算 电荷转移 3-Methyl-4-Nitropyridine-N-Oxide, methyl group, crystal structure, second-order nonlinear optical property
分类号 O626.32 [理学—有机化学] O621.22 [理学—有机化学]
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参考文献12

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共引文献14

同被引文献14

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南京师大学报（自然科学版）
2003年 第2期

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