TITLE:
QM/MM Based Study of Electronic Structure of Platinum Dihalides
AUTHORS:
Anil Kumar Soni, Swati, Vishnu Kumar Sahu
KEYWORDS:
Platinum Dhalides, Mulliken Population Analysis, sd-Hybridization, Molecular Orbital Diagram
JOURNAL NAME:
Open Journal of Applied Sciences,
Vol.15 No.1,
January
30,
2025
ABSTRACT: In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide and platinum difluride). The geometry optimization and three dimensional (3D) modeling of the above mentioned species have been made on CAChe pro software. The results show: (i) The involvement of three p atomic orbitals is negligible as their summation values are very low in comparison to d orbital and considerably low with respect to s orbital. (ii) The study well support the Landis concepts of sdn-hybridation (here n = 1) as bond angle and contributions of s-orbital and d-orbital of Pt(II) are maximum with negligible contribution of p-orbitals. (iii) These halides also support the cloud-expanding effect with experimental data and also follow the nephelauxetic effect. The result is in good agreement with experiment results that covalent character increases in the order: PtI2 > PtBr2 > PtCl2 > PtF2. (iv) And thus the study will help to fine tune the existing complexes of these halides.