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

Tamilmani Selvaraj | Zendy; R. Renganathan | Zendy

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

Author(s) -

Tamilmani Selvaraj,

R. Renganathan

Publication year - 2018

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.7b02069

Subject(s) - zeolite , platinum , steric effects , geometry , density functional theory , distortion (music) , molecular geometry , molecule , planar , materials science , molecular orbital , chemistry , coordination geometry , crystallography , computational chemistry , chemical physics , mathematics , catalysis , stereochemistry , computer science , organic chemistry , amplifier , hydrogen bond , optoelectronics , cmos , computer graphics (images)

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.

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