Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane

The XH4+M (3P) → HMXH3 (X=C or Si, and M=Zn, Cd, or Hg) reaction has been studied using density functional theory. The vibrational frequencies and electronic properties are presented. A simple mechanism for the metal insertion in the X–H bond is proposed.