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

Phys Chem Chem Phys. 2009 Nov 28;11(44):10311-6. doi: 10.1039/b912496a. Epub 2009 Sep 23.

Abstract

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(N(3))(2)(OH)(2)(NH(3))(2)] allowing assignment of (1)LMCT transitions in the visible region of the UV-Vis spectrum; upon excitation to these low-energy (1)LMCT states, release of one N(3)(-) ligand is facilitated, and on triplet formation, the dissociation of both NH(3) and N(3)(-) groups trans to each other is promoted with no apparent reduction of the Pt(IV) centre.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antineoplastic Agents / chemistry*
  • Cisplatin / chemistry*
  • Models, Molecular
  • Photochemistry
  • Spectrophotometry, Ultraviolet

Substances

  • Antineoplastic Agents
  • Cisplatin