Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study

Orotic acid (vitamin B₁₃) is a key intermediate in biosynthesis of the pyrimidine nucleotides in living organisms, moreover, it may serve as the biological carrier for some metal ions. cis-Diammine(orotato)platinum(II), cis-[Pt(C₅H₂N₂O₄)(NH₃)₂] can be considered as a new potential cisplatin analogue. The FT-Raman and FT-IR spectra of the title complex are reported, for the first time. The molecular structure, vibrational frequencies, and the theoretical infrared and Raman intensities have been calculated by the density functional mPW1PW91 method. The detailed vibrational assignment has been made on the basis of the calculated potential energy distribution. The theoretically predicted IR and Raman spectra show very good agreement with experiment. Natural bond orbital (NBO) analyses were performed for cisplatin, carboplatin and the title complex. The results provided new data on the nature of platinum–ligand bonding in these compounds. Strong intramolecular hydrogen bond between the orotate ligand and the coordinated ammonia group stabilizes the structure of the platinum(II) complex. Thus, it is suggested that the orotate ligand in the title complex is more inert to the substitution reactions than the chloride ligands in cisplatin.     

IR finite one-loop box scalar integral with massless internal lines

The IR finite one-loop box scalar integral with massless internal lines has been recalculated. The result is very compact, simple and valid for arbitrary values of the relevant kinematic variables. It is given in terms of only two dilogarithms and a few logarithms, all of very simple arguments. Received: 31 January 2002 / Published online: 26 April 2002     

Two Hadamard matrices of order 956 of Goethals-Seidel type

No Hadamard matrices of order 956 appear in the literature. In this note we construct two such matrices. They are both of Goethals-Seidel type. As a consequence of this and of a result of Seberry and Yamada, we conclude that there exist 4-Williamson type matrices of order 1913.This work was supported by NSERC of Canada Grants A-5285 and EQP0107539.     

Use of new composite materials for the determination of Cu, Cd, Mo, As, and Sb in biological samples by radiochemical neutron activation analysis

Summary  Vezetéknév     

trans-Bis(azido-κN)bis(pyridine-2-carboxamide-κ2N1,O2)nickel(II)

In the title compound, [Ni(N₃)₂(C₆H₆N₂O)₂], the Ni^II atom lies on an inversion centre. The distorted octahedral nickel(II) coordination environment contains two planar trans-related N,O-chelating picolinamide ligands in one plane and two monodentate azide ligands perpendicular to this plane. Molecules are linked into a three-dimensional framework by N—H...N hydrogen bonds.     

A note on generalized averaged Gaussian formulas

We have recently proposed a very simple numerical method for constructing the averaged Gaussian quadrature formulas. These formulas exist in many more cases than the real positive Gauss–Kronrod formulas. In this note we try to answer whether the averaged Gaussian formulas are an adequate alternative to the corresponding Gauss–Kronrod quadrature formulas, to estimate the remainder term of a Gaussian rule.