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Deactivation of lowest excited state of uranyl in the presence of acetate: A DFT exploration

Paper ID Volume ID Publish Year Pages File Format Full-Text
26178 43938 2016 6 PDF Available
Title
Deactivation of lowest excited state of uranyl in the presence of acetate: A DFT exploration
Abstract

•Quenching of uranyl luminescence by acetate is studied by DFT calculations.•Different pathways of uranyl de-excitation are examined.•Different coordinations of uranyl acetate are considered in ground and triplet states.•Uranyl acetate is stable in monodentate and bidentate coordinations in lowest triplet state.•[UO(OH)(H2O)4]2+ is stable in ground state.

Interaction of uranyl with acetate is studied by density functional theory (DFT) calculations. Particular attention is given to the interaction of excited uranyl with acetate to explain the quenching in aqueous solution and the photodecomposition of acetate in the presence of uranyl. The structures of uranyl with the acetate ion in monodentate and bidentante coordinations are calculated in the ground and in the lowest lying excited triplet state. Uranyl-acetate is found to be stable in both coordinations in the lowest lying triplet state. Uranyl can also form a number of stable structures with acetate involving apical oxygen in the triplet state. The photoreduction of U(VI) associated with hydrogen abstraction from ligand is observed in the case of uranyl coordinated by two molecules of acetic acid in monodentate and apical modes. The stability of the [UO(OH)(H2O)4]2+ species is also examined in the ground state. It is found that this structure is stable. These species may play a key role in the dynamic quenching of uranyl. The structures of [UO(OH)(H2O)4]2+ coordinated with acetate in monodentate and bidentate modes are also investigated. The nonradiative deactivation of the uranyl excited state in the presence of acetate with photodecomposition of acetate could not be demonstrated, taking into account the lowest lying triplet state of excited uranyl.

Keywords
Luminescence; Uranyl; Dynamic quenching; Acetic acid; Density functional theory
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Deactivation of lowest excited state of uranyl in the presence of acetate: A DFT exploration
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volumes 322–323, 15 May–1 June 2016, Pages 10–15
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us