title: Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N3)2(OH)2(NH3)2]: insights from DFT calculations.
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.
authors.affiliation: Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry, UK CV4 7AL.
authors.forename: Luca
authors.initials: L
authors.lastname: Salassa
authors.forename: Hazel I A
authors.initials: HI
authors.lastname: Phillips
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Sadler
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D002945:Cisplatin / Q000737:chemistry*; D008958:Models, Molecular; D010777:Photochemistry; D013056:Spectrophotometry, Ultraviolet
chemical_list: D000970:Antineoplastic Agents; D002945:Cisplatin