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笼状烃合成及理论研究进展

Progress in the Synthesis and Theoretical Calculation of Cage Hydrocarbons

中文摘要英文摘要

笼状烃在高能燃料及精细化工领域具有重要应用价值。本文介绍了多面烷、棱烷和金刚烷及其衍生物等笼状烃的合成路线及特点,以及利用基团贡献法估算物质特性和量子化学方法计算热力学性质的发展现状。理论计算的结果与实验值吻合较好,因此在新型笼状烃合成工作中,分子理论设计将为合成提供重要依据和方向。实验合成涉及的共性反应有待进一步研究以提高合成效率和原子经济性。

age hydrocarbons have great potentials in many fields such as high-energy fuels and fine chemicals. This paper reviews the synthesis of cage hydrocarbons, including polyhedron, prismane, adamantane and related derivatives. The characteristics and limitations of these synthetic methods are evaluated. And the utilization of group contribution and DFT quantum methods in estimating the thermodynamic properties of cage molecules are also summarized. The theoretic methods afford data in good agreement with the experimental results. Since the experimental data of cage hydrocarbons are still limited, the theoretic calculation would be very powerful tool to pre-evaluate the properties of candidate molecules. In this way, molecular design will provide important guidance for the development of new cage hydrocarbons. As to the synthetic route, the fundamental reactions concerned needs to be improved towards higher efficiency and atom economy.

孔京、邹吉军

精细化学工业有机化学工业燃料化学工业

笼状烃 合成 分子设计 量子化学 热力学计算

cage hydrocarbonsynthesismolecular designquantum chemistrythermodynamic calculation

孔京,邹吉军.笼状烃合成及理论研究进展[EB/OL].(2012-01-09)[2025-08-16].http://www.paper.edu.cn/releasepaper/content/201201-216.点此复制

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