QM/MM Based Study of Electronic Structure of Platinum Dihalides  

作　　者：Anil Kumar Soni Swati   Vishnu Kumar Sahu Anil Kumar Soni;Swati  ;Vishnu Kumar Sahu(Department of Chemistry, Shia Post Graduate College, Lucknow, India;Academy of Scientific and Innovative Research NPL, Chemical and Food BND Division, CSIR-National Physical Laboratory, New Delhi, India;Department of Chemistry, Maharani Lal Kunwari, Post Graduate College, Balrmpur, India)

机构地区：[1]Department of Chemistry, Shia Post Graduate College, Lucknow, India [2]Academy of Scientific and Innovative Research NPL, Chemical and Food BND Division, CSIR-National Physical Laboratory, New Delhi, India [3]Department of Chemistry, Maharani Lal Kunwari, Post Graduate College, Balrmpur, India

出　　处：《Open Journal of Applied Sciences》2025年第1期305-328,共24页应用科学(英文)

摘　　要：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.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.

关 键 词：Platinum Dhalides Mulliken Population Analysis sd-Hybridization Molecular Orbital Diagram 

分 类 号：O64[理学—物理化学]