【作者】 孙琳；

【导师】 周密；

【作者基本信息】 吉林大学 ， 光学， 2018， 硕士

【摘要】 非共价键相互作用是分子间的一种弱相互作用,有许多的相互作用都属于非共价键相互作用,本文主要以分子间相互作用为非共价键中氢键和π-π堆积相互作用为研究对象展开的系列实验。同时拥有这两种相互作用的分子有很多种,选取了具有代表性的羧酸类芳香烃为研究物质。重点研究的是对苯二甲酸(TPA)和均苯三酸(TMA)的性质,研究方法是对分子实施外部作用,改变分子间的相互作用。我们采用金刚石对顶砧(DAC)则是作为一种施加压力工具,高压能够有效的改变分子结构、相互作用,是研究分子在极端条件下的有效手段。本论文的主要是研究羧酸类芳香烃在高压下的相稳定,而羧酸类芳香烃主要的相互作用是氢键和π-π堆积相互作用。我们利用原位拉曼测量对苯二甲酸和均苯三酸在高压条件下的性质。对苯二甲酸的拉曼光谱实验最高的压强达到15GPa,通过分析拉曼光谱结合对结构在高压下的理论模拟结果,发现拉曼光谱没有发生突变的现象,晶格参数的变化表明了氢键的对称性加强,Hirshfeld面证明在加压的过程中分子间的π-π堆积相互作用也是加强,在高压情况下,两种相互作用的加强使在加压的过程中对苯二甲酸是稳定的。通过对二苯甲酸的高压拉曼实验,我们证明了维持分子在高压下相稳定主要是氢键对称性和π-π堆积相互作用的加强共同作用的结果,拉曼光谱和从头计算结果表明,TPA的相稳定性与一维氢键网络和链间芳族π-π堆积相互作用有关。同时,我们也对均苯三酸进行了原位高压拉曼实验,由于均苯三酸的结构是六边形,在加压过程中通过分析拉曼光谱发现,在压强大约为2GPa的时候发生了相变。我们认为发生相变可能与均苯三酸的六边形分子结构有关。更多还原

【Abstract】 Non-covalent interactions are weak interactions between molecules.There are many interactions that belong to non-covalent interactions.This article mainly deals with intermolecular interactions as non-covalent bonds in hydrogen bonds and π-πstacking.The series of experiments that the interactions developed for the study subjects.At the same time,there are many kinds of these two interacting molecules,and representative carboxylic aromatic hydrocarbons are selected as research substances.The focus of research is on the properties of terephthalic acid and trimesic acid.The research method is to perform external actions on the molecules,which can enhance the interaction between molecules.The diamond-to-anvil(DAC)is used as a pressure-applying tool.High pressure can effectively change the molecular structure and interaction,and is an effective method to study the molecular under extreme conditions.The main purpose of this thesis is to study the phase stability of carboxylic aromatic hydrocarbons under high pressure.The interaction between hydrogen bonding and π-π stacking is the main function to maintain phase stability.We carried out in-situ high pressure Raman measurements of terephthalic acid up to 15 GPa,the Raman spectrum did not observe abrupt changes in spectral lines.The theoretical simulation of the change in lattice parameters at high pressure indicates that the symmetry of hydrogen bonds is enhanced.And the Hirshfeld surface proves that intermolecular π-π stacking interactions are also enhanced during the compression process.Under high pressure conditions,two interactions enhance the stability of terephthalic acid during compression.From high-pressure Raman experiments of terephthalic acid,we have shown that the stability of the maintaining molecules athigh pressure is mainly the result of a combination of hydrogen bond symmetry and enhancement of π-π stacking interactions.In addition,we performed an in-situ Raman pressure of up to 8 GPa on trimesic acid.By analyzing Raman spectroscopy we learned that trimesic acid undergoes a phase transition at a pressure of 2 GPa,and that phase transitions is related to the trimesic acid hexagonal structure.更多还原