Computer simulation study on the structure and spectrum of water in BF4− solvation shell

Abstract

The structure, dynamics as well as IR spectrum of water molecule in tetra-fluoroborate (BF4⁻) solvation shell at room temperatures are studied by computer simulation. Various BF4⁻ anion and water mixture with varying concentrations were simulated to understand the interactions and dynamics. In both liquids, water molecules tend to be isolated from each other in mixtures with more ions than water molecules. With the concentration of water in the mixture increase, the rotation bands and the bending bands of water are red shift from 487 to 575 cm⁻¹ and from 1635 to 1673 cm⁻¹ respectively, whereas the O-H stretch bands are blue shift from 3530 to 3443 cm⁻¹, The trend of changes for mixture liquids containing approximately 75%of the water molecules is almost same as pure liquid water (3400 cm⁻¹).In all cases, molecular motion becomes faster as the proportion of water increases, although there are some differences in the details of the translational and rotational motion.