| 染料分子结构与颜色关系的量子化学分析 |
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| 引用本文： | 张伟杰.染料分子结构与颜色关系的量子化学分析[J].广东化工,2014(3):41-42. |
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| 作者姓名： | 张伟杰 |
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| 作者单位： | 佛山市水业集团有限公司市区供水分公司,广东佛山,528000 |
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| 摘 要： | 文章运用MOPAC半经验量化程序,对部分染料分子结构进行计算,然后将结果和事实相对照与比较,从而分析染料分子结构与颜色的关系,并从中总结出一些规律。
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| 关 键 词： | 染料分子结构 染料颜色 MOPAC PM HOMO LUMO |
Quantum Chemical Analysis of the Relationship between Color and Dye Molecule Structure |
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| Zhang Weijie.Quantum Chemical Analysis of the Relationship between Color and Dye Molecule Structure[J].Guangdong Chemical Industry,2014(3):41-42. |
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| Authors: | Zhang Weijie |
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| Affiliation: | Zhang Weijie (Urban Branch of Foshan Water(Group) Co., Ltd. Foshan 528000, China) |
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| Abstract: | In the paper, using the MOPAC quantitative program, part of the dye molecular structure is calculated, and then compared the results with the fact, so as to analyze of the relationship between molecular structure and color of the dye, and which summed up some rules. |
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| Keywords: | dye moleculestructure： dye color： MOPAC PM3： HOMO： LOMO |
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