Insight into 1:1 complexes of H2O with NF3 and CF2Cl2: a quantum chemical approach

The competition of hydrogen, halogen and pnicogen bonding to the stability of the atmospheric complexes is interesting, especially where the molecules by the most abundant greenhouse effect in the atmosphere are subject of interest. In the present work, we have computationally studied the addition of H2O to the NF3 and CF2Cl2 molecules to reveal the electronic and structural features of the NF3-H2O and CF2Cl2-H2O complexes through DFT, MP2 and CCSD (T) methods. The interaction energies, geometry and electronic properties including charge transfer, energy gap, NEDA and AIM analyses of all the complexes were calculated to discuss the nature and strength of intermolecular interactions. The results indicate that the role of halogen bonding is more obvious than that of hydrogen and pnicogen bonding, and compared with the NF3, CF2Cl2 is more effectively stabilized by the H2O molecules.Graphic abstractIn the present work, we have studied the addition of H2O molecule to the NF3 and CF2Cl2 molecules to reveal the electronic and structural features of the NF3-H2O and CF2Cl2-H2O complexes through DFT, MP2 and CCSD (T) methods.