Gaseous Mercury( IV ) Fluoride, HgF4: An Ab Initio Study

HgF4 is more stable than the well‐known KrF2, according to high‐level ab initio calculations. Decomposition of the square‐planar species into HgF2(g) and F2(g) probably is a slightly endothermic process (by about 10–15 kJ mol−1), and oxidation of HgF2(g) by KrF2(g) is substantially exothermic (by about 90 kJ mol−1). Variants of the latter reaction, carried out in solution and at low temperatures, might lead to HgF4; the calculated vibrational frequencies should aid the experimental characterization.