Influence of Different Zeolite Frameworks on the Geometry of Platinum(II)tetraammine Complex

The structural changes in the guest platinum­(II)­tetraammine complex due to the steric and electronic interactions with the host zeolite frameworks LTL, MWW, and Y have been investigated using density functional theory calculations. It is observed that the square planar geometry of platinum­(II)­te...

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Bibliographic Details
Published in:ACS omega 2018-03, Vol.3 (3), p.2558-2563
Main Authors: Selvaraj, Tamilmani, Renganathan, Rajalingam
Format: Article
Language:English
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Summary:The structural changes in the guest platinum­(II)­tetraammine complex due to the steric and electronic interactions with the host zeolite frameworks LTL, MWW, and Y have been investigated using density functional theory calculations. It is observed that the square planar geometry of platinum­(II)­tetraammine complex has been distorted to nonplanar geometry when encapsulated in supercages of zeolite framework. The distortion is found to be higher in LTL than that in Y and MWW frameworks, without affecting the nature of the zeolite framework. Geometrical parameters, highest occupied molecular orbital and lowest unoccupied molecular orbital energies, global hardness, and softness were calculated to understand the distortion in the pores of the zeolite matrix. The most plausible active site of the complex was identified using the Fukui functions.
ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.7b02069