Computational study on the microsolvation effect of dihydrogen-bonded LiH…HF system

The dehydrogenation reaction for the LiH…HF system was examined using the density functional theory calculations. The main interest of this work is to demonstrate that the microsolvation effect can drive the initial LiH…HF complex transforming into the Li+…HH…F− system with the formation of an HH covalent bond. The H…H bonding pattern can be adjusted stepwise by increasing the number of surrounding water molecules. Some rationalization was provided to interpret the fact that the solvation on the fluorine side is more effective than on the lithium side.