| 18－冠－6及其碱金属配合物构象和稳定性的分子力学研究 |
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| 引用本文： | 张士国,李红,杨频. 18－冠－6及其碱金属配合物构象和稳定性的分子力学研究[J]. 化学研究与应用, 1996, 0(1) |
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| 作者姓名： | 张士国 李红 杨频 |
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| 作者单位： | 滨州师范专科学校,山西大学分子所 |
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| 摘 要： | １８－冠－６及其碱金属配合物构象和稳定性的分子力学研究张士国,李红,杨频（滨州师范专科学校滨州２５６６０４）（山西大学分子所太原０３０００６）关键词分子力学,冠醚,配合物,构象１８－冠－６及其大部分配合物的晶体结构已被测定,但由于存在晶体堆积能而使分...
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| 关 键 词： | 分子力学 冠醚 配合物 构象 |
MOLECULAR MECHANICS STUDY ON THE CONFORMATION AND STABILITY OF 18-CROWN-6 AND ITS AIKALI IONS COMPLEXES |
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| Zhang Shiguo,Li Hong. MOLECULAR MECHANICS STUDY ON THE CONFORMATION AND STABILITY OF 18-CROWN-6 AND ITS AIKALI IONS COMPLEXES[J]. Chemical Research and Application, 1996, 0(1) |
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| Authors: | Zhang Shiguo Li Hong |
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| Abstract: | The calculations were carried out for 18-crown-6 and its complexes with aikali ions using MMPM program. the results showed that the most stable conformation of 18-crow-6 in isolated state is in C_i symmtry, which is the same as that in crystal. Though the energy of D(3d) symmtry conformer is a little higher than that of the Ci symmtry one, the former has a superiority to coordinate with alkal ions and has a special affinity to K+. The calculation resuts reflected the experimental facts well and indicated that it is possible to study the interaction between the large ring compounds and "guest" with molecular mechanics program MMPM. |
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| Keywords: | molecular mechanics crown ether complexes |
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