离子液体的量化计算及分子动力学模拟研究进展
Research Progresses of Quantum Chemistry Calculation and Molecular Dynamics Simulation for Ionic Liquids
查看参考文献63篇
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文摘
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离子液体是由有机阳离子和无机/有机阴离子构成的盐类,一般在室温或接近于室温下呈液态,因此常被称为室温离子液体(RTIL).依据不同的划分标准,离子液体有多种分类方式:根据年代的不同可将离子液体分为第一代、第二代及第三代离子液体,例如:烷基咪唑和烷基吡啶的金属卤化物盐等[1];根据阳离子的不同可将离子液体分为季鳞盐类、季铵盐类、咪唑类、噻唑类[2]、吡啶类、三氮唑类、胍盐类[3]、噻唑啉类[4]等.由于离子液体具有高热稳定性、可忽略的蒸气压及较宽的液态温度区间等很多其它物质不可比拟的优良性能,近年来备受国际学术界和工业界关注大量的实验研究表明,离子液体不仅有望成为潜在的绿色溶剂应用到绿色化学中,还可以用作功能介质或材料,如离子液体C0_2捕获剂[10]、离子液体储氢材料[11]、离子液体高能材料[12]、离子液体电解质[13]等应用到材料科学或电化学领域中;此外,离子液体也可以用作催化剂催化许多重要的有机反应,如Diels-Alder反应,Sakurai反应[15]及环加成反应[16]等. |
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其他语种文摘
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Theoretical chemistry calculation is the important approach to investigate the microstructure, physicochemical properties and catalytic mechanism at the electronic and molecular level, including the most common methods of quantum chemistry calculation (QM) and molecular dynamics simulation (MD). This paper reviews the applications and progress of QM and MD methods on microstructure (including geometric and electronic structure), structure activity relationship, interaction with substances such as water and cellulose, and catalytic mechanism of ionic liquids. These researches added greatly to our understanding of cationanion interactions, structure activity relationship of ionic liquids and their catalytic performance, and provided important theoretical basis for design of functional ionic liquids in addition. |
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来源
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分子催化
,2012,26(5):456-468 【核心库】
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关键词
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离子液体
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量子化学计算
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分子动力学模拟
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地址
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中国科学院兰州化学物理研究所, 羰基合成与选择氧化国家重点实验室, 甘肃, 兰州, 730000
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语种
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中文 |
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ISSN
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1001-3555 |
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学科
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化学 |
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基金
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国家自然科学基金
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国家重点基础研究发展计划(973计划)
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国家“十二五”科技支撑计划项目
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文献收藏号
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CSCD:4663511
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参考文献 共
63
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