| 1,5-环辛二烯-3,7-二炔基方酸内鎓盐衍生物的电子结构和光谱的理论研究 |
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| 引用本文： | 王欣,任译,刘玉明,田安民,王藩侯,经福谦.1,5-环辛二烯-3,7-二炔基方酸内鎓盐衍生物的电子结构和光谱的理论研究[J].四川大学学报(自然科学版),2000,37(1):73-78. |
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| 作者姓名： | 王欣 任译 刘玉明 田安民 王藩侯 经福谦 |
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| 作者单位： | 1. 四川大学化学学院,成都,610064
2. 中国工程物理研究院流体物理研究所,绵阳,621900 |
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| 基金项目： | 国家自然科学基金!29873029 |
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| 摘 要： | 用PM3系列方法研究了两个1，5-环辛二烯-3，7-二炔取代方酸内鎓盐分子．对它们进行了几何结构优化，并在优化构型的基础上，计算了上述两个分子的电荷密度、红外光谱、电子光谱．预测了这两个分子的发光性质．以其中一个分子为骨架设计并计算了一系列方酸内鎓盐衍生物分子的几何结构和电子光谱，讨论了取代基团对方酸内鎓盐分子发光强度和发光波长的影响．
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| 关 键 词： | 1，5-环辛二烯-3，7-二炔取代方酸内鎓盐分子 电子结构 电子光谱 |
| 文章编号： | 0490-6756（2000）01-0073-06 |
| 修稿时间： | 1999-01-13 |
THEORETICAL STUDIES ON THE ELECTRONIC STRUCTURES AND SPECTRA OF TWO CYCLOOCTA-1,5-DIENE-3,7-DIYNEYL SQUARYLIUM DERIVATIVES |
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| WANG Xin,REN Yi,LIU Yu-min,TIAN An-min,WANG Fan-hou,JIN Fu-qian.THEORETICAL STUDIES ON THE ELECTRONIC STRUCTURES AND SPECTRA OF TWO CYCLOOCTA-1,5-DIENE-3,7-DIYNEYL SQUARYLIUM DERIVATIVES[J].Journal of Sichuan University (Natural Science Edition),2000,37(1):73-78. |
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| Authors: | WANG Xin REN Yi LIU Yu-min TIAN An-min WANG Fan-hou JIN Fu-qian |
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| Abstract: | The PM3 series methods were used to study two cycloocta-1, 5-diene- 3, 7-diyneyl squarylium derivatives. Their structures were optimized. On the basis of optimized geometry, their charge density and IR and UV spectra were Calculated. The luminous quality of the two molecules were anticipeted. On the basis of one molecule,a series of squarylium derivatives were designed. Their structures and UV spectra were calculated. The influences of sdstituting group on absorbed wavelength and intensity of squarylium derivatives were investigated. |
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| Keywords: | cycloocta-1 5-diene-3 7-dirge substitutive squarylium derivatives electronic structure UV spectra |
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