Possible precursor complexes for the aerobic oxidation of benzene to phenol in CuHY zeolites were studied by QM/MM calculations. Structures limited to just one copper center were determined, in which both, benzene and dioxygen are adsorbed to and activated by the same transition metal cation. Frequency analyses reveal that these complexes can be identified by the frequency shift of the O(2) str...

To determine the functional role of the metal-dependent conformational changes in Factor IX, two populations of conformation-specific anti-Factor IX antibodies were prepared. Anti-Factor IX X Mg(II) antibodies bind to Factor IX in the presence of Mg(II) and other metal ions, but not in the absence of metal ions. Anti-Factor IX X Ca(II)-specific antibodies bind to Factor IX in the presence of Ca...

the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

The magnetic properties of fluorine hexahydrates transition metals have been studied. It was found that the presence spin-orbit interaction metal ion has a significant effect on anisotropy properties. Depending direction orbital moment cation with crystal field easy magnetization changes from crystallographic b-axis to c-axis. Keywords: single crystal, anisotropy, Jahn-Teller effect.

Macropolycyclic ligands containing appropriate binding sites and cavities of suitable size and shape, may be designed so as to display molecular recognition in the formation of selective inclusion complexes, cryptates, with metal cations, but also with anions and molecules. Macrobicyclic ligands B form highly stable and selective alkali and alkaline-earth cryptates, displaying a pronounced cryp...

In this contribution, we propose a deeper understanding of the electronic effects affecting the nucleation of water around the Au+ and Hg2+ metal cations using quantum chemistry. To do so, and in order to go beyond usual energetical studies, we make extensive use of state of the art quantum interpretative techniques combining ELF/NCI/QTAIM/EDA computations to capture all ranges of interactions ...

Aalto University, P.O. Box 11000, FI-00076 Aalto www.aalto.fi Author Matti Lehtimäki Name of the doctoral dissertation Stability, cation ordering and oxygen non-stoichiometry of some perovskites and related layered oxides Publisher School of Chemical Technology Unit Department of Chemistry Series Aalto University publication series DOCTORAL DISSERTATIONS 118/2013 Field of research Inorganic Che...

The chemistry of the actinide family is surprisingly rich. In order to better understand the affinity of specific chelates as in the case of ionic selective recognition or uptake by specific biomolecules, it is essential to better understand the intramolecular interactions. Although this has long been done for widely investigated transition metals, very few studies have been devoted to complexa...

Abstract Considering the importance of sub-monolayer transition metal oxides supported on another oxide in many industrial processes, with help a DFT + U approach, we provide information structural and electronic properties pure M 2 O 3 mixed MM ′O monolayers ( , ′ = Ti, V, Cr, Fe) an α -Al (0001) support. With their structure prolongation alumina corundum lattice, have non-equivalent surface i...

DFT periodic, ONIOM, and cluster studies with all-electron basis sets are applied to Cu(I) exchanged zeolites and silicoalumino-phosphate analogs with faujasite and chabazite topology. The reactivity of the cations at different cation positions is probed by NO adsorption. In the ONIOM approach, the cation center and the nearest framework environment are described by DFT, whereas a larger part o...