一氟化氯水溶液的分子动力学模拟

发布时间：2019-03-03 00:25

【摘要】：分子间作用力是指除共价键,离子键和金属键之外的其他弱相互作用力,常表现为范德华力、氢键、卤键、静电作用等等的相互作用,其能量远小于普通的共价键。范德华力及氢键作为分子间作用力的主要形式,人们已有较多的研究,发现其对物质沸点,溶解度及空间位组都有影响。很多新功能材料,新药物的研发都与分子间作用力的研究息息相关。近年来分子间作用的不断研究,促进了新学科及新技术的发展。在溶液中,当氢键和卤键作用同时存在时,卤键会和氢键作用产生相互竞争。我们在二级微扰理论水平上(The Second-Order M(?)ller-Plesset Perturbation,MP2)运用aug-cc-pvTZ基组对C]F和水分子的几何构型进行了优化,将得到的三条H2O…ClF势能曲线全部进行了基组重叠误差校正(Basis-Set Superposition Error,BSSE)。随后我们对得到的三条势能曲线分别进行了 Lennard-Jones(12-6)势加库伦静电势的拟合,获得ClF分子中Cl原子和F原子的全原子立场参数。而水分子中各原子的σ,、ε,值则直接引用TIP3P水分子模型参数;ClF分子的原子电荷q是用Mulliken电荷拟合得到。最后,我们运用经典分子动力学模拟研究了含水的ClF系统的分子结构,并着重研究了卤键和氢键相互作用的共存性。
[Abstract]:Intermolecular force refers to the weak interaction except covalent bond, ionic bond and metal bond, which is usually represented by van der Waals force, hydrogen bond, halogen bond, electrostatic interaction and so on. Its energy is much smaller than that of common covalent bond. Van der Waals force and hydrogen bond, as the main forms of intermolecular force, have been studied. It has been found that van der Waals force and hydrogen bond have influence on boiling point, solubility and space group of matter. Many new functional materials, research and development of new drugs are closely related to the study of intermolecular force. In recent years, the continuous study of intermolecular interaction has promoted the development of new disciplines and new technologies. In solution, when hydrogen bond and halogen bond exist at the same time, halogen bond and hydrogen bond will compete with each other. At the level of second order perturbation theory (The Second-Order M (?) ller-Plesset Perturbation,MP2), the geometric configurations of C] F and water molecules are optimized by using the aug-cc-pvTZ basis set. All the ClF potential energy curves are corrected by the basis set overlap error correction (Basis-Set Superposition Error,BSSE). Then we fit the three potential curves with Lennard-Jones (12) potential plus Coulomb electrostatic potential respectively, and obtain the all-atomic stand parameters of Cl atom and F atom in ClF molecule. The 蟽, 蔚, and values of each atom in the water molecule directly refer to the parameters of the TIP3P water molecular model, and the atomic charge Q of the ClF molecule is fitted by the Mulliken charge. Finally, we use classical molecular dynamics simulation to study the molecular structure of water-containing ClF system, and focus on the co-existence of halogen bond and hydrogen bond interaction.
【学位授予单位】：中国科学技术大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：O645.1;O621.13

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