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.     

GeneralizedG-theory

A generalization of theG-theory defined by A. Heilet al. is presented.     

Plasma-driven inflation

The possibility of inflation without any genuine scalar is discussed. It is suggested that drops of primordial plasma may drive inflation. The model, although naive, is consistent with observational data.     

Nontrivial Solutions for Resonant Hemivariational Inequalities

We study a resonant semilinear elliptic hemivariational inequality. Under some assumptions of strong resonance on the Clarke subdifferential of the superpotential, and using nonsmooth critical point theory, the existence of a nontrivial solution of the problem is shown. This paper has been partially supported by the State Committee for Scientific Research of Poland (KBN) under research grants no. 2 P03A 003 25 and no. 4 T07A 027 26.     

An attempt on the calculation of relativistic potential energy curves: Noble gas difluorides

Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr-F and Xe-F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF₂ may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF₂ and XeF₂ to within 2 eV.     

混杂配体金属簇合物的分子振动光谱与结构

由于原子簇化合物在催化，生物活性，功能材料等方面所呈现的重要性，使其成为无机和物理化学最重要的研究领域之一。文章中和谱学方法对一些具有混配体的过渡金属簇合物的结构及其两者之间的关系进行.     

Alloy formation in mechanically activated mixtures

The physical mixtures of hydroxocarbonates of Cu and Ni with aluminium were activated using a laboratory planetary mill. The chemical reactions and alloy formations as the effects of grinding were followed by the phase analysis of solid products based on the thermogravimetry and X-ray diffractometry. Experimental evidence indicates that the nature of reactions and products of mechanical activation was dependent on the amount of aluminium and time of grinding. This revised version was published online in July 2006 with corrections to the Cover Date.     

Physical Analysis of a Possibility to Reach the 1.30-μm Emission from the GaAs-Based VCSELs with the InGaAs/GaAs Quantum-Well Active Regions and the Intentionally Detuned Optical Cavities

Physical aspects of an operation of the GaAs-based InGaAs/GaAs quantum-well (QW) VCSELs with the intentionally detuned optical cavities have been considered in the present paper using the comprehensive three-dimensional self-consistent optical–electrical–thermal-gain simulation. In GaAs-based structures, very good DBR resonator mirrors and a very efficient methods to confine radially both the current spreading and the electromagnetic field with the aid of oxide apertures may be applied. It has been found using the above simulation that even currently available immature technology enables manufacturing the above devices emitting radiation of wavelengths over 1.20 μm. In particular, while the room-temperature 1.30-μm lasing emission is still beyond possibilities of the InGaAs/GaAs QW VCSELs, these structures may offer analogous 1.25-μm emission, especially for the high-power and/or high-temperature operation.     

Interpolation of Bilinear Operators Between Quasi-Banach Spaces

We study interpolation, generated by an abstract method of means, of bilinear operators between quasi-Banach spaces. It is shown that under suitable conditions on the type of these spaces and the boundedness of the classical convolution operator between the corresponding quasi-Banach sequence spaces, bilinear interpolation is possible. Applications to the classical real method spaces, Calderón-Lozanovsky spaces, and Lorentz-Zygmund spaces are presented. The author is supported by the National Science Foundation under grant DMS 0099881. The author is supported by KBN Grant 1 P03A 013 26.