Alfonso Castiñeiras

Bio: Alfonso Castiñeiras is an academic researcher from University of Santiago de Compostela. The author has contributed to research in topics: Crystal structure & Ligand. The author has an hindex of 45, co-authored 431 publications receiving 9230 citations. Previous affiliations of Alfonso Castiñeiras include University of La Laguna & Indian Association for the Cultivation of Science.

Oxidative Cleavage of DNA by a New Ferromagnetic Linear Trinuclear Copper(II) Complex in the Presence of H2O2/Sodium Ascorbate

Abstract: A new trinuclear copper(II) complex has been synthesized and structurally characterized: [Cu3(L)2(HCOO)2(OH)2]∞ (HL = (N-pyrid-2-ylmethyl)benzenesulfonylamide). In the complex, the central copper ion is six-coordinated. The coordination spheres of the terminal copper atoms are square pyramidal, the apical positions being occupied by a sulfonamido oxygen of the contiguous trimer. As a consequence, the complex can be considered a chain of trinuclear species. The three copper atoms are in a strict linear arrangement, and adjacent coppers are connected by a hydroxo bridge and a bidentate syn−syn carboxylato group. The mixed bridging by a hydroxide oxygen atom and a bidentate formato group leads to a noncoplanarity of the adjacent basal coordination planes with a dihedral angle of 61.4(2)°. Susceptibility measurements (2−300 K) reveal a strong ferromagnetic coupling, J = 79 cm-1, leading to a quartet ground state that is confirmed by the EPR spectrum. The ferromagnetic coupling arises from the countercompleme...

Bonding trends of thiosemicarbazones in mononuclear and dinuclear copper(I) complexes: syntheses, structures, and theoretical aspects.

Abstract: Reactions of copper(I) halides with a series of thiosemicarbazone ligands (Htsc) in the presence of triphenylphosphine (Ph3P) in acetonitrile have yielded three types of complexes: (i) monomers, [CuX(η1-S-Htsc)(Ph3P)2] [X, Htsc = I (1), Br (2), benzaldehyde thiosemicarbazone (Hbtsc); I (5), Br (6), Cl (7), pyridine-2-carbaldehyde thiosemicarbazone (Hpytsc)], (ii) halogen-bridged dimers, [Cu2(μ2-X)2(η1-S-Htsc)2(Ph3P)2] [X, Htsc = Br (3), Hbtsc; I (8), furan-2-carbaldehyde thiosemicarbazone (Hftsc); I (11), thiophene-2-carbaldehyde thiosemicarbazone (Httsc)], and (iii) sulfur-bridged dimers, [Cu2X2(μ2-S-Htsc)2(Ph3P)2] [X, Htsc = Cl (4), Hbtsc; Br (9), Cl (10), pyrrole-2-carbaldehyde thiosemicarbazone (Hptsc); Br (12), Httsc]. All of these complexes have been characterized with the help of elemental analysis, IR, 1H, 13C, or 31P NMR spectroscopy, and X-ray crystallography (1−12). In all of the complexes, thiosemicarbazones are acting as neutral S-donor ligands in η1-S or μ2-S bonding modes. The Cu···Cu sepa...

Countercomplementarity and strong ferromagnetic coupling in a linear mixed mu-acetato, mu-hydroxo trinuclear copper(II) complex. Synthesis, structure, magnetic properties, EPR, and theoretical studies.

Abstract: The structural and magnetic data of the trinuclear compound [Cu3(L)2(CH3COO)2(OH)2(dmf)2] (HL = N-(2-methylpyridyl)toluensulfonylamide) are reported. The compound crystallizes in the monoclinic system, space group P2(1)/n (no. 14), with a = 11.6482(6) A, b = 13.5772(6) A, c = 13.5306(7) A, alpha = 90 degrees, beta = 92.859(5) degrees, gamma = 90 degrees, and Z = 2. The three copper atoms form an exact linear arrangement. Neighboring coppers are connected by a hydroxo bridge and a bidentate syn-syn carboxylato group. The coordination spheres of the terminal copper atoms are square pyramidal with a dmf molecule as the apical ligand. The central copper has a regular square planar geometry. The mixed bridging by a hydroxide oxygen atom and a bidentate carboxylato group leads to a noncoplanarity of the adjacent basal coordination planes with a dihedral angle of 51.96(9) degrees. Susceptibility measurements (2-300 K) reveal a strong ferromagnetic coupling, J = 93(6) cm-1, in the mixed-bridged moiety leading to a quartet ground state that is confirmed by the EPR spectra. The ferromagnetic exchange coupling is discussed using DFT calculations on model compounds that have shown a countercomplementary effect of the hydroxo and acetate bridges.

Phd by thesis

Abstract: Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Hybrid Organic−Inorganic Polyoxometalate Compounds: From Structural Diversity to Applications

Abstract: Polyoxometalates (POMs) are discrete anionic metaloxygen clusters which can be regarded as soluble oxide fragments. They exhibit a great diversity of sizes, nuclearities, and shapes. They are built from the connection of {MOx} polyhedra, M being a d-block element in high oxidation state, usually VIV,V, MoVI, or WVI.1 While these species have been known for almost two centuries, they still attract much interest partly based on their large domains of applications. They play a great role in various areas ranging from catalysis,2 medicine,3 electrochemistry,4 photochromism,5 to magnetism.6 This palette of applications is intrinsically due to the combination of their added value properties (redox properties, large sizes, high negative charges, nucleophilicity...). Parallel to this domain, the organic-inorganic hybrids area has followed a similar expansion during the last 10 years. The concept of organic-inorganic hybrid materials * To whom correspondence should be addressed. E-mail: dolbecq@ chimie.uvsq.fr. Chem. Rev. 2010, 110, 6009–6048 6009

Carbonic anhydrase inhibitors

Abstract: A carbonic anhydrase IX (CA IX) inhibitor which comprises a compound of general formula: R-NH-CX-NH-(CH 2 ) n -Ar-Q-SO 2 -NH 2 or a pharmaceutically-acceptable salt, derivative or prodrug thereof; wherein n = 0, 1 or 2; Q is O or NH; X is O or S; and R comprises an organic substituent group.