分子识别原理在色谱保留值定量化描述中的应用研究
摘要
色谱分析中很重要的一个理论问题是探究被分离组分在色谱柱内的运行情况,也就是探究混合物中各组分分子在色谱柱内如何被固定相逐个加以识别而进行有效分离。其实,色谱分离过程也是分子识别的过程,而其原动力则是分子间存在的各种相互作用力,包括分子间选择性作用力。
经过对物理化学和催化原理的长期深入钻研后,金松寿教授、郑小明教授等提出了集团结构适应理论,并进而提出了分子间选择性作用力的概念,认为分子间选择性力是超分子体系形成过程中“分子识别”现象的原因和动力。而分子识别又是解决许多化学问题的核心。对进行超分子化学及其分子识别研究有着重要的理论价值和实用意义。既然分子间选择性力是分子识别过程的原动力,就有必要设法能将这种力给予定量的描述。鉴于我们所能检测到的总是分子间相互作用后的宏观体现,即分子间的作用是静电力、诱导力等各种力的综合结果,现阶段还无法将各种作用相互剥离。因而,要进行分子间相互作用的定量化描述,需要借助其他方法和手段。本工作就是拟以色谱分析为工作平台,通过一些结构描述符,建立起联系分子内在结构和其宏观理化性质之间的桥梁,进而在一定程度上能对分子间的相互作用进行一些量化的描述,以期能在将来进行直接的、完全的定量描述。
本工作共分为五个章节。
第一章为文献综述。通过所引用的217篇文献,论述了选择性分子间力与超分子化学的关联、描述分子识别过程中的各种方法、定量进行分子结构与其性质相关联的方法,并在此基础上提出了本工作的基本思路。
第二章介绍了利用多元线性回归法和人工网络法进行定量化描述的情况。在这部分工作中,我们引入直接根据所研究分子的基本结构而经适当处理后得到的结构描述符——拓扑参数,加入了能表征固定相性质的特征常数M,借助多元线性回归法和人工网络法,建立了能较好描述分子结构与其性质对应关系的方程或模型。通过比较后发现,虽然两种方法都能良好地反映结构与性质的相关性,但人工神经网络法所描述的结果相对更合理些,说明在在色谱分离的过程中,还存在着目前尚不十分清晰的非线性关系。将两种方法结合起来,互相取长补短,能为定量化描述分子识别过程中分子间选择性作用力奠定厚实的基础。
第三章提出了一个新的结构描述符——X指数。鉴于目前的结构描述符虽然能解决好多问题,也有其各自独特的优越性,但或多或少地存在着一些不足:或计算过程太复
One important theoretic problem in chromatographic analysis is to research into the movement of separated matters in chromatographic column, in other words, to explore how the component is to be recognized one by one and separated effectively in the column. Because many physical properties of substances are related closely with the intermolecular forces, in fact, the chromatographic separating process is also that of molecular recognition, which the impulsion is the various intermolecular forces, including the selective intermolecular force (SIF).
Summarizing the experience themselves and many reports about physical chemistry and catalytic principle, Professor JIN songshou and Professor ZHENG Xiaoming proposed the theory of Adaptability of Group Structure (AGS), and then the concept of Selective Intermolecular Force (SIF). It is the Selective Intermolecular Force that, they pointed, is the internal cause and motive force of“molecular recognition”in the forming process of supramolecules, so it is necessary to describe quantitatively the special force. Since that we determined is the macro-incarnation of interreaction among molecules, including orientation force, induction force, and dispersion force, and it is difficult to strip the interreaction nowadays, some methods and techniques must be introduced into our research to take the quantitative description of interreaction among molecules. In this work, we hope to set up the“bridge”to combine the inner structure of molecules with their macroscopic physical-chemical propertices by means of the chromatographic research, then to make some quantitative description for the interreaction among molecules in a certain extent, and to make the direct and entire quantitative description in the future.
This work was divided into 5 chapters.
After summarizing the 217 referenced literatures, in the first chapter, we discussed the relationship between the selective molecular force and supramolecular chemistry, the varied methods of describing the molecular recognition process, and the methods to quantitatively conjugate the connection of molecular structure and its properties. On the base, we proposed the essence consider about the work.
经过对物理化学和催化原理的长期深入钻研后,金松寿教授、郑小明教授等提出了集团结构适应理论,并进而提出了分子间选择性作用力的概念,认为分子间选择性力是超分子体系形成过程中“分子识别”现象的原因和动力。而分子识别又是解决许多化学问题的核心。对进行超分子化学及其分子识别研究有着重要的理论价值和实用意义。既然分子间选择性力是分子识别过程的原动力,就有必要设法能将这种力给予定量的描述。鉴于我们所能检测到的总是分子间相互作用后的宏观体现,即分子间的作用是静电力、诱导力等各种力的综合结果,现阶段还无法将各种作用相互剥离。因而,要进行分子间相互作用的定量化描述,需要借助其他方法和手段。本工作就是拟以色谱分析为工作平台,通过一些结构描述符,建立起联系分子内在结构和其宏观理化性质之间的桥梁,进而在一定程度上能对分子间的相互作用进行一些量化的描述,以期能在将来进行直接的、完全的定量描述。
本工作共分为五个章节。
第一章为文献综述。通过所引用的217篇文献,论述了选择性分子间力与超分子化学的关联、描述分子识别过程中的各种方法、定量进行分子结构与其性质相关联的方法,并在此基础上提出了本工作的基本思路。
第二章介绍了利用多元线性回归法和人工网络法进行定量化描述的情况。在这部分工作中,我们引入直接根据所研究分子的基本结构而经适当处理后得到的结构描述符——拓扑参数,加入了能表征固定相性质的特征常数M,借助多元线性回归法和人工网络法,建立了能较好描述分子结构与其性质对应关系的方程或模型。通过比较后发现,虽然两种方法都能良好地反映结构与性质的相关性,但人工神经网络法所描述的结果相对更合理些,说明在在色谱分离的过程中,还存在着目前尚不十分清晰的非线性关系。将两种方法结合起来,互相取长补短,能为定量化描述分子识别过程中分子间选择性作用力奠定厚实的基础。
第三章提出了一个新的结构描述符——X指数。鉴于目前的结构描述符虽然能解决好多问题,也有其各自独特的优越性,但或多或少地存在着一些不足:或计算过程太复
One important theoretic problem in chromatographic analysis is to research into the movement of separated matters in chromatographic column, in other words, to explore how the component is to be recognized one by one and separated effectively in the column. Because many physical properties of substances are related closely with the intermolecular forces, in fact, the chromatographic separating process is also that of molecular recognition, which the impulsion is the various intermolecular forces, including the selective intermolecular force (SIF).
Summarizing the experience themselves and many reports about physical chemistry and catalytic principle, Professor JIN songshou and Professor ZHENG Xiaoming proposed the theory of Adaptability of Group Structure (AGS), and then the concept of Selective Intermolecular Force (SIF). It is the Selective Intermolecular Force that, they pointed, is the internal cause and motive force of“molecular recognition”in the forming process of supramolecules, so it is necessary to describe quantitatively the special force. Since that we determined is the macro-incarnation of interreaction among molecules, including orientation force, induction force, and dispersion force, and it is difficult to strip the interreaction nowadays, some methods and techniques must be introduced into our research to take the quantitative description of interreaction among molecules. In this work, we hope to set up the“bridge”to combine the inner structure of molecules with their macroscopic physical-chemical propertices by means of the chromatographic research, then to make some quantitative description for the interreaction among molecules in a certain extent, and to make the direct and entire quantitative description in the future.
This work was divided into 5 chapters.
After summarizing the 217 referenced literatures, in the first chapter, we discussed the relationship between the selective molecular force and supramolecular chemistry, the varied methods of describing the molecular recognition process, and the methods to quantitatively conjugate the connection of molecular structure and its properties. On the base, we proposed the essence consider about the work.
引文
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