25956-83-6Relevant articles and documents
Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(iv) complexes
Ermondi, Giuseppe,Caron, Giulia,Ravera, Mauro,Gabano, Elisabetta,Bianco, Sabrina,Platts, James A.,Osella, Domenico
supporting information, p. 3482 - 3489 (2013/03/28)
We report QSAR calculations using VolSurf descriptors to model the lipophilicity of 53 Pt(iv) complexes with a diverse range of axial and equatorial ligands. Lipophilicity is measured using an efficient HPLC method. Previous models based on a subset of these data are shown to be inadequate, due to incompatibility of whole molecule descriptors between carboxylato and hydroxido ligands. Instead, the interaction surfaces of complexes with various probes are used as independent descriptors. Partial least squares modelling using three latent variables results in an accurate (R2 = 0.92) and robust model (Q2 = 0.87) of lipophilicity, that moreover highlights the importance of size and hydrophobicity terms and the modest relevance of hydrogen bonding.
Reaction of dichloro(N-methylethylenediamine)platinum(II) PtmenCl 2 with iodine: The crystal structure of mixed-valence compound {[PtI4][PtI6]}[(CH3)2NH 2]4
Fedotova,Minacheva,Kuznetsova
, p. 1163 - 1167 (2008/10/08)
The reaction of dichloro(N-methylethylenediamine)platinum(II) with iodine gave {[PtI4][PtI6]}[(CH3)2NH 2]4 (I). Compound I was studied by X-ray diffraction. The crystals are triclinic, a = 7.833(2) ?, b = 8.889(2) ?, c = 13.737(3) ?, α = 97.65(3)°, β = 97.46(3)°, γ = 114.13(3)°, V = 857.0(3) ?3, Z = 1, space group P1 , R = 0.047 over 1431 reflections. This is a class I anionic mixed-valence compound. It is built of isolated centrosymmetrical square (platinum(II)) and octahedral (platinum(IV)) complexes, [PtI4]2- and [PtI 6]2-, respectively, and dimethylammonium cations. Average PtII-I and PtIV-I distances are 2.608(2) and 2.673(2) ?, respectively. The structural units in the crystal are combined by a hydrogen-bond array.