TITLE:
Platinum Difluoride: A Theoretical and Computational Based Study
AUTHORS:
Anil Kumar Soni, Vishnu Kumar Sahu
KEYWORDS:
PtF2, Molccecular Mechanics, Quantum Mechanism, VBT and MOT
JOURNAL NAME:
Advances in Biological Chemistry,
Vol.13 No.6,
December
6,
2023
ABSTRACT: Platinum on reaction with halogen forms three halides viz., platinum (II) chloride, platinum (II) bromide and platinum (II) iodide, except platinum (II) fluoride. In this research work, the not existence of PtF2 has been studied theoretically. For this thermodynamic, valence bond theory and molecular orbital theory based study have also been performed on this molecule. In order to obtain minimum energy structure we optimized the geometry of this halide by opting AM1 for thermodynamic work and EHT for population analysis. All the calculations were performed on CAChe software. The thermodynamic study supported the presumption of disproportion reaction: 2PtF2 →Pt + PtF4. V.B.T showed sd-hybridization rather than sp-hybridization. This was supported by our data as evaluated theoretically by adopting Landis concept, which showed negligible contribution of 5s-orbital of platinum. Mulliken’s population analysis based studies have pointed that the overlap is very poor due to the dis-similarity of energy of combining orbitals of Pt and F atom. The ΣΦ is very small that is 0.2. This also proved that PtF2 failed to match the criteria of overlapping and thus MOT too. Using eigenvalues and population analysis MO diagram has also been drawn, which clearly supported non-existence of PtF2 in nature but its existence in situ and thus also supported the presumption of disproportionation reaction.