Ab Initio Calculations And Spectroscopic Characterization Of Systems Containing Heavy Elementsm (Manganese, Lanthanum)

Solution chemistry is one of the areas which have attracted great interests ofresearchers. The research of the properties of chemical solution such as weakinteraction between intermolecular, ion-solvation phenomena and coordinationcompound under molecular level now take on even greater significance for thedevelopment of modern biochemistry, and it will make an important help to theresearch about the mechanisms of controlling ion movements between aqueous andbiological environments， also take an important role in the application anddevelopment of coordination compound which can be used in material science andlife science. In this paper, on the basis of previous work, ion-solvation phenomenahave been studied in different salt solution by first principles calculations andmolecular fluorescence spectroscopy. The main contents of the present work are asfollows:1. The simulations of methanol molecule,[Mn(CH3OH)4]2+and[La(CH3OH)4]3+were calculated by four different energy density functional, inorder to select an appropriate functional for the calculation of the system whichcontain heavy elements (Manganese, Lanthanum). The ion-solvation process ofCa2+and CaCl2were calculated by using the super-molecule self-assembly method.The configuration of coordination compound which may exist in solution can beobtained by the simulation calculation process, thus the maximum solvationnumber of Ca2+and the impact of Cl-1on the maximum solvation number of Ca2+can be analysed.2.The solvent process of Mn2+in ethanol solution was calculated by using thesuper-molecule self-assembly method and quantum mechanics method, and thefluorescence spectroscopy of MnCl2in ethanol have been investigated. Theexistence of the solvation process was confirmed by theoretical calculations fromthe point of view of thermodynamic, meanwhile, the result of theoreticalcalculations can be used to analysis the impact of solvation process on Mn2+andethanol, and the change of spectrogram.3. The solvent process of La3+in methanol solution was calculated by using theTPSSTPSS functional and shape-consistent pseudopotential method, and thefluorescence spectroscopy of LaCl3in methanol have been investigated. The configuration of coordination compound which may exist in solution can beobtained by the simulation calculation process, and then bond parameter andthermodynamic equilibrium constant can be find out from the results theoreticalcalculations.