Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N3)2(OH)2(NH3)2]: insights from DFT calculations

Luca Salassa; Hazel I. A. Phillips; Peter J. Sadler

doi:10.1039/B912496A

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Physical Chemistry Chemical Physics

Issue 44, 2009

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Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N₃)₂(OH)₂(NH₃)₂]: insights from DFT calculations

Luca Salassa , Hazel I. A. Phillips and Peter J. Sadler

Phys. Chem. Chem. Phys., 2009, 11, 10311-10316

DOI: 10.1039/B912496A
Received 24 Jun 2009, Accepted 17 Aug 2009
First published on the web 23 Sep 2009

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Density functional theory (DFT) and time-dependent DFT (TD-DFT) provide new insights into the photodegradation pathways of the cytotoxic complex cis,trans,cis-[Pt(N₃)₂(OH)₂(NH₃)₂] allowing assignment of ¹LMCT transitions in the visible region of the UV-Vis spectrum; upon excitation to these low-energy ¹LMCT states, release of one N₃⁻ ligand is facilitated, and on triplet formation, the dissociation of both NH₃ and N₃⁻ groups trans to each other is promoted with no apparent reduction of the Pt^IV centre.

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Physical Chemistry Chemical Physics

Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N₃)₂(OH)₂(NH₃)₂]: insights from DFT calculations

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