| 铝硅酸盐矿物六元环Al避免原则的研究 |
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| 引用本文： | 刘耘.铝硅酸盐矿物六元环Al避免原则的研究[J].矿物学报,1996,16(1):48-52. |
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| 作者姓名： | 刘耘 |
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| 作者单位： | 中国科学院地球化学研究所!贵阳，550002 |
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| 摘 要： | 利用量子化学半经验计算ＰＭ３方法，对硅酸盐矿物结构中重要的六元环体系的各种同分异构体进行了能量差值的计算研究。同实验结果相比，计算的能量差值△Ｅ具有较好的精度，本文用这些△Ｅ值具体讨论了六元环的各种形式中Ａｌ避免原则的正确性和多样性。
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| 关 键 词： | 铝硅酸盐矿物 六元环 铝 避免原则 |
A STUDY OF THE Al AVOIDANCE RULE OF SIX-MEMBERED RINGS IN ALUMO-SILICATE MINERALS |
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| Liu Yun.A STUDY OF THE Al AVOIDANCE RULE OF SIX-MEMBERED RINGS IN ALUMO-SILICATE MINERALS[J].Acta Mineralogica Sinica,1996,16(1):48-52. |
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| Authors: | Liu Yun |
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| Abstract: | The energy differences of isomers of six-membered rings in alumo-silicate minerals havebeen investigated by using the PM3 semiempirical molecular orbita1 method. The calculated energydifferences are more consistent with the experimental results than with those of Tossell's. Alavoidance rule or Loewenstein's rule in all kinds of six-membered rings has been discussed in termsof these energy differences. |
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| Keywords: | Al avoidance rule six-membered ring alumo-silicate PM3 calculation |
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