N1-coordination in palladium(II) and platinum(II) complexes with 9-methylhypoxanthine: crystal structures and theoretical calculations. 2009

José Ruiz, and Natalia Cutillas, and María Dolores Villa, and Gregorio López, and Arturo Espinosa, and Delia Bautista
Departamento de Química Inorgánica, Facultad de Química, Universidad de Murcia, 30071, Murcia, Spain. jruiz@um.es

The synthesis of the new palladium and platinum complexes with 9-methylhypoxanthine (9-mhypH) of the type [M(dmba)(L)(9-mhypH-N7)]ClO(4) [dmba = N,C-chelating 2-(dimethylaminomethyl)phenyl; M = Pd or Pt; L = DMSO, PPh(3) or PTA (PTA = 1,3,5-Triaza-7-phosphaadamantane)] is reported. Pd(II) and Pt(II) complexes with the anion of 9-mhypH of the type [M(dmba)(L)(9-mhyp-N1)] [L = PPh(3) or PTA] have also been prepared. The crystal structures of [Pt(dmba)(PPh(3))(9-mhypH-N7)]ClO(4) and [Pt(dmba)(PPh(3))(9-mhyp-N1)] have been established by X-ray diffraction. The last complex is the first structurally authenticated example of N1 coordination of 9-methylhypoxanthine to platinum. DFT-based calculations at the BP86/def2TZVP level predict a most favourable interaction (both kinetically and thermodynamically) of the metal(II) centre with N7 in the neutral ligand 9-mhypH, but with N1 in the deprotonated ligand 9-mhyp(-) in agreement with the experimentally observed preference in neutral conditions or upon basic treatment, respectively.

UI MeSH Term Description Entries
D007042 Hypoxanthines Purine bases related to hypoxanthine, an intermediate product of uric acid synthesis and a breakdown product of adenine catabolism.
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D008968 Molecular Conformation The characteristic three-dimensional shape of a molecule. Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D009584 Nitrogen An element with the atomic symbol N, atomic number 7, and atomic weight [14.00643; 14.00728]. Nitrogen exists as a diatomic gas and makes up about 78% of the earth's atmosphere by volume. It is a constituent of proteins and nucleic acids and found in all living cells.
D009944 Organoplatinum Compounds Organic compounds which contain platinum as an integral part of the molecule. Compounds, Organoplatinum
D010165 Palladium A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.
D010984 Platinum A heavy, soft, whitish metal, resembling tin, with atomic number 78, atomic weight 195.084, symbol Pt. It is used in manufacturing equipment for laboratory and industrial use. It occurs as a black powder (platinum black) and as a spongy substance (spongy platinum) and may have been known in Pliny's time as "alutiae". Platinum Black
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D016208 Databases, Factual Extensive collections, reputedly complete, of facts and data garnered from material of a specialized subject area and made available for analysis and application. The collection can be automated by various contemporary methods for retrieval. The concept should be differentiated from DATABASES, BIBLIOGRAPHIC which is restricted to collections of bibliographic references. Databanks, Factual,Data Banks, Factual,Data Bases, Factual,Data Bank, Factual,Data Base, Factual,Databank, Factual,Database, Factual,Factual Data Bank,Factual Data Banks,Factual Data Base,Factual Data Bases,Factual Databank,Factual Databanks,Factual Database,Factual Databases
D018360 Crystallography, X-Ray The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) X-Ray Crystallography,Crystallography, X Ray,Crystallography, Xray,X Ray Crystallography,Xray Crystallography,Crystallographies, X Ray,X Ray Crystallographies

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