A Molecular Dynamics Simulation Study Of CIF In Water:Halogen Bonding Interaction In Liquid

In addition to covalent bonds,ionic bonds,and metal bonds,intermolecular interactions refer to other weak interactions,such as van der Waals forces,hydrogen bonds,halogen bonds,electrostatic interactions,etc.,which are much less energy than ordinary covalent bond.The main forms of intermolecular interactions such as van der Waals forces and hydrogen bonds have been more research,which affect the boiling point,solubility and space of the material.Many new functional materials,new drug research and development are closely related to the study of intermolecular interactions.In recent years,the continuous research of intermolecular interactions has promoted the development of new disciplines and new technologies.In solution,when the role of hydrogen bond and halogen bond exist at the same time,the halogen bond and the hydrogen bond will produce competition.We optimized the geometrical parameters of CIF and water molecules at the second-order M(?)ller-Plesset perturbation level of theory(MP2)with aug-cc-pvTZ basis set,and obtained three potential energy curves for the H2O…CIF are all corrected by the basis-set superposition error.Then we obtain the fitting of Lennard-Jones(12-6)potential plus coulomb electrostatic potential for the three potential energy curves,get all-atom parameters of the force fields for ClF molecule of Cl and F atom.The ?1 and?1 values were optimized for the atoms of water were cited from the TIP3P model.The atomic charges q of ClF molecule were fitted using the Mulliken charges.Finally,the molecular structure of the aqueous CIF system was studied by classical molecular dynamics simulation,and the coexistence of the interaction between halogen bond and hydrogen bond was studied emphatically.