| 量子化学研究羧酸锂缔合体的结构模型 |
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| 引用本文： | 张敬畅,胡一丁,金关泰.量子化学研究羧酸锂缔合体的结构模型[J].北京化工大学学报(自然科学版),1990(4). |
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| 作者姓名： | 张敬畅 胡一丁 金关泰 |
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| 作者单位： | 北京化工学院高分子系,北京化工学院高分子系,北京化工学院高分子系 中科院化学所 |
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| 摘 要： | 提出假凝胶离子区缔合体的微观结构模型,采用量子化学ASED-MO理论对其结构模型进行优化,计算结果表明,羧酸锂缔合以二,四,六缔合体比较稳定,而且,四,六缔合体的立体构型又较平面构型更稳定,计算结果与采用粘度法测定聚丁二烯羧酸锂存在二,四缔合体的实验结果一致,羧酸锂六缔合体的存在,有待实验结果的验证。
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| 关 键 词： | 量子化学 结构模型 缔合 ASED-MO法 构型优化 羧酸锂缔合 |
A Quantum Chemical Study on the Structural Models of Associated Lithium Carboxylate |
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| Zhang Jingchang Hu Yiding Jin Guantai.A Quantum Chemical Study on the Structural Models of Associated Lithium Carboxylate[J].Journal of Beijing University of Chemical Technology,1990(4). |
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| Authors: | Zhang Jingchang Hu Yiding Jin Guantai |
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| Institution: | Department of Polymer Science |
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| Abstract: | The microstuctural models of associated ion pairs in "pseudo-gel" ionic domain were proposed, and their stable geometries were optimized by quantum chemistry ASED-MO method. It was shown by calculated results that the associated lithium carboxylate could stably exist as dimer, tetramer and hexamer. It was also shown that the stereo structures of tetramer and hexamer were more stable than their corresponding planar ones. The calculation is coincided with the experimental results that associated lithium carboxylate terminated polybutadiene existed as dimer and tetramero BUt the existance of the hexamer is necessary to be proved by experimentation. |
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| Keywords: | quantum chemistry structural models association ASED-MO method geometry optimization associated lithinm Carboxylate |
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