The Study And Calculation Of Hydrogen Bonding And Ion Solvation In Methanol System

Solution chemistry is one of the areas which have attracted great interests of researchers. Understanding of the properties of chemical solution such as hydrogen bonding, ion-solvent interactions, microstructure of solvent in environments under molecular level now take on even greater significance as current biological research targets, where interest lies in the mechanisms of controlling ion movements between aqueous and biological environments. The space structures have an effect on the study of material science and life science. In this paper, hydrogen bonding and salvation of methanol have been studied in different systems by spectroscopy, high temperature, high pressure and quantum chemistry. The main contents of the present work are as follows:1. Infrared spectra in the region of the OH and OD stretching band of CH3OD/H2O mixture have been recorded over the 150-500℃temperature range and 20-55MPa pressure range. The changes with different factors of clusters are explained quantitatively. The kinds of hydrogen bonds even with stability between two different molecules were obtained by using calculation.2. The hydrogen bonding and ion solvation of MgCl2/CH3OH solutions have been studied by using near infrared spectrum and calculation. Through deconvolution of the C-0 stretching band, solvation number of the cation is calculated quantitatively. Some of these findings were supported by quantum chemistry calculation3. The ion solvation of NaBF4/CH3OH-AN solutions has been studied by infrared spectrum. The individual ion solvation number of the cation was calculated quantitatively through deconvolution of the C-0 and C=N band, respectively. Comparing the energies and thermal enthalpies, it is found that Na+was preferentially solvated by methanol in binary solution with same molar ratio.4. Ion solvation of [bmim]BF4/CH3OH solutions have been studied by infrared spectrum and calculation. After synthesizing [bmim]BF4. The resultes were inferred that BF4- had been sovation in methanol and the hydrogen bonding had been destroyed.