A computational study of novel MF3H2 and MF3H2⋯Y clusters (M = Li; Y = OH2, OH(CH3), O(CH3)2, NCH and NH3) or (M = Na, K; Y = NCH)

Energetically stable clusters MF3H2 (M = Li, Na, K) were predicted at the MP2/6-311++G(d,p) level of theory, with the stability increasing with the size of the metal atom M. These species are dominated by strong electrostatic interactions resulting from a combination of H-bonding and M–F bonding. These clusters are further stabilized by complexation to bases like OH2, OH(CH3), O(CH3)2, NCH and NH3. The atomic charge distributions, electron density and negative Laplacian of the electron density were found to be useful parameters in rationalizing the structural, spectroscopic and bonding characteristics of these novel species.