| 2，5-二(2-羟基苯基)吡嗪及其单取代衍生物的结构及非线性光学性质的PM3方法研究 |
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| 引用本文： | 蔺彬彬,车文实.2，5-二(2-羟基苯基)吡嗪及其单取代衍生物的结构及非线性光学性质的PM3方法研究[J].黑龙江大学自然科学学报,2001,18(2):85-88. |
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| 作者姓名： | 蔺彬彬 车文实 |
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| 作者单位： | 齐齐哈尔大学黑河分校化学系, |
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| 摘 要： | 运用量子化学有限场FF/PM3方法，对2，5-二(2-羟基苯基)吡嗪及其单取代衍生物的能量、结构、非线性光学系数进行了分析，结果表明2，5-二(2-羟基苯基)吡嗪分子中其中一个羟基的对位被取代后体系变得更加稳定，其单取代衍生物均为准平面结构，且具有较好的非线性光学性质，尤其是二阶非线性光学性质，这类化合物可能成为一类良好的光学材料。
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| 关 键 词： | FF/PM3方法 2，5-二(2-羟基苯基)吡嗪 二阶非线性光学系数 |
| 文章编号： | 1001-7011(2001)02-0085-04 |
| 修稿时间： | 2000年12月7日 |
Studing on 2, 5- two(2-hydroxy-phenyl) pyrazine and the structure of its unitary replaced reproduced-organisms and the character of unline optics by PM3 method |
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| LIN Bin-bin,CHE Wen-shi.Studing on 2, 5- two(2-hydroxy-phenyl) pyrazine and the structure of its unitary replaced reproduced-organisms and the character of unline optics by PM3 method[J].Journal of Natural Science of Heilongjiang University,2001,18(2):85-88. |
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| Authors: | LIN Bin-bin CHE Wen-shi |
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| Abstract: | Utilizing the FF/PM3 method in quantum chemistry limit space to analysis the energy, the structure and the coefficient of unline optics. The result shows that the system turned into more stable after the corresponding- seat of one hydroxy among 2, 5- two (2- hydroxy- phenyl) pyrazine was replaced, the unitary replaced reproduced-organisms all became standard plane structure and it has better characteristics of unline optics. Particularly the characteristics of the two-step unline optics.This kind compound may be turned into a kind of good optical material. |
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| Keywords: | FF/PM3 method 2 5-two(2-hydroxy-phenyl) pyrazine coefficient of two-step unline optics |
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