| 基于量子化学方法研究杯[4]芳烃4种构象与苯二酚异构体的相互作用 |
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| 引用本文： | 胡锴,梁松,闻付勇,赵晓兰,冶保献,吴养洁,张书胜.基于量子化学方法研究杯[4]芳烃4种构象与苯二酚异构体的相互作用[J].平顶山学院学报,2011,26(2):38-42. |
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| 作者姓名： | 胡锴 梁松 闻付勇 赵晓兰 冶保献 吴养洁 张书胜 |
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| 作者单位： | 郑州大学河南省化学生物与有机化学重点实验室,河南郑州,450052 |
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| 基金项目： | 国家自然科学基金(20875083,20775073); 环境化学与生态毒理学国家重点实验室开放基金(KF2008-22) |
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| 摘 要： | 采用量子化学方法,构建了4种构象的杯4]芳烃(Cx4)分别与邻苯二酚、间苯二酚、对苯二酚的构型,采用DFT-B3LYP/STO-3G*基组对构型进行了优化,得到了最优化的超分子构型,通过频率计算得到了超分子相互作用的稳定化能和吉布斯自由能,并对结果进行了讨论,对杯芳烃固定相的研究有很好的指导意义.
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| 关 键 词： | 杯[4]芳烃 构象 量化计算 苯二酚 相互作用 |
The Interaction between Benzenediol and Four Kinds of Conformation of Calix[4]Arenes Based on Quantum Chemistry Calculation |
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| HU Kai,LIANG Song,WEN Fu-yong,ZHAO Xiao-lan,YE Bao-xian,WU Yang-jie,ZHANG Shu-sheng.The Interaction between Benzenediol and Four Kinds of Conformation of Calix[4]Arenes Based on Quantum Chemistry Calculation[J].Journal of Pingdingshan University,2011,26(2):38-42. |
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| Authors: | HU Kai LIANG Song WEN Fu-yong ZHAO Xiao-lan YE Bao-xian WU Yang-jie ZHANG Shu-sheng |
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| Affiliation: | HU Kai,LIANG Song,WEN Fu-yong,ZHAO Xiao-lan,YE Bao-xian,WU Yang-jie,ZHANG Shu-sheng(Zhengzhou University,Zhengzhou,Henan 450052,China) |
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| Abstract: | The supermolecular model between benzenediols and four kinds of conformation of calix4]arene(Cx4) was constructed.Their supramolecular structures were optimized by a quantum chemistry method of DFT-B3LYP/STO-3G*.A frequency calculation was carried out to get the stabilization energy and the Gibbs free energy.The results show that there exists molecular self-assembly between Cx4 and benzenediols,and the interaction between benzenediols and four kinds of conformation of Cx4 was different.The results have ins... |
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| Keywords: | calix[4]arene conformation quantum chemistry calculation hydroquinone interaction |
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