Concepció Rovira

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The influence of the distal pocket conformation on the structure and vibrations of the heme-CO bond in carbonmonoxy myoglobin (MbCO) is investigated by means of hybrid QM/MM calculations based on density functional theory combined with a classical force field. It is shown that the heme-CO structure (QM treated) is quite rigid and not influenced by the(More)
The reaction of superoxide radical with a tricarboxylate derivative of perchlorotriphenylmethyl radical (PTM-TC) is studied. PTM-TC is a stable ("inert") free radical, which gives a single sharp electron paramagnetic resonance (EPR) peak in aqueous solutions. PTM-TC also gives a characteristic optical absorption at 380 nm. Superoxide, on reaction with(More)
3.2. Intermolecular Interactions 4840 3.3. Single-Crystal OFETs 4841 3.3.1. Fabrication 4841 3.3.2. Crystal Anisotropy 4842 3.3.3. Patterning of Single Crystals 4843 3.4. Correlation of Crystal Structure with Mobility in TTF Derivatives 4843 4. Polymorphism 4844 4.1. Pentacene and Related Acenes 4845 4.2. Oligothiophenes 4847 4.3. Tetrathiafulvalenes 4849(More)
Interest in metal-organic open-framework structures has increased enormously in the past few years because of the potential benefits of using crystal engineering techniques to yield nanoporous materials with predictable structures and interesting properties. Here we report a new efficient methodology for the preparation of metal-organic open-framework(More)
The gold and nickel bisdithiolene complexes based on new highly extended ligands incorporating fused tetrathiafulvalene and thiophene moieties (alpha-tdt=thiophenetetrathiafulvalenedithiolate and dtdt=dihydro- thiophenetetrathiafulvalenedithiolate), were prepared and characterised by using cyclic voltammetry, single crystal X-ray diffraction, EPR, magnetic(More)
In this paper we present an experimental and theoretical study to investigate the electronic structures of [ML₂]⁻ (M(III) = Cu, L = pdt and pds, pyrazine-2,3-dithiolate and -diselonate; M(III) = Au, L = pds) with the aim of elucidating the nature of the bonding and to establish the innocent-noninnocent character of the ligand in these complexes.(More)
BACKGROUND Up-to-date identification of local trends in sepsis incidence and outcomes is of considerable public health importance. The aim of our study was to estimate annual incidence rates and in-hospital mortality trends for hospitalized patients with sepsis in a European setting, while avoiding selection bias in relation to different complexity(More)
The synthesis of a three-dimensional, six-connecting, organic building block based on a robust, rigid, and open-shell polychlorotriphenylmethyl (PTM) unit (radical 1) is reported, and its self-assembly properties are described in detail. The tendencies of this highly polar molecule and its hydrogenated precursor, compound 4, to form hydrogen bonds with(More)
A combination of Cu L-edge and S K-edge X-ray absorption data and density functional theory (DFT) calculations has been correlated with 33S electron paramagnetic resonance superhyperfine results to obtain the dipole integral (Is) for the S 1s-->3p transition for the dithiolene ligand maleonitriledithiolate (MNT) in (TBA)2[Cu(MNT)2] (TBA=(More)
[*] Prof. J. Veciana, Prof. V. Laukhin, Dr. E. Laukhina, Prof. C. Rovira, Dr. M. Mas-Torrent, R. Pfattner, L. R. Ferreras Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC) Campus UAB, 08193 Bellaterra (Spain) E-mail: vladimir@icmab.es; laukhina@icmab.es; vecianaj@icmab.es Prof. J. Veciana, Prof. V. Laukhin, Dr. E. Laukhina, Prof. C. Rovira, Dr. M.(More)