Ana Foi

Fundación Ciencias Exactas y Naturales

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Fabio Doctorovich

Fundación Ciencias Exactas y Naturales

Axel Klein

University of Cologne

Florencia Di Salvo

Fundación Ciencias Exactas y Naturales

Ivana Ivanović‐Burmazović

Ludwig-Maximilians-Universität München

Javier Ellena

Universidade Federal de São Carlos

Uwe Ruschewitz

University of Cologne

Maximilian Dürr

Friedrich-Alexander-Universität Erlangen-Nürnberg

Rodrigo S. Corrêa

Universidade Federal de Ouro Preto

Verena K. Gramm

University of Cologne

Sandra Signorella

National University of Rosario

Cooperative Institutions

Consejo Nacional de Investigaciones Científicas y Técnicas

Instituto de Química y Fisicoquímica Biológicas

University of Cologne

Institute of Inorganic Chemistry of the Slovak Academy of Sciences

Centre National de la Recherche Scientifique

University of Buenos Aires

Fundación Ciencias Exactas y Naturales

Friedrich-Alexander-Universität Erlangen-Nürnberg

Laboratoire de Chimie de Coordination

National University of Rosario

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Halide coordinated homoleptic [Fe₄S₄X₄]²⁻and heteroleptic [Fe₄S₄X₂Y₂]²⁻clusters (X, Y = Cl, Br, I)—alternative preparations, structural analogies and spectroscopic properties in solution and solid state

Dalton Transactions (2015)

Andreas O. Schüren Verena K. Gramm Maximilian Dürr Ana Foi Ivana Ivanović‐Burmazović

New facile methods to prepare iron sulphur halide clusters [Fe4S4X4](2-) from [Fe(CO)5] and elemental sulphur were elaborated. Reactions of ferrous precursors like tetrahalidoferrates(ii) or simple ferrous halides with [Fe(CO)5] and sulphur turned out to be efficient methods to prepare homoleptic [Fe4S4X4](2-) (X = Cl, Br) and heteroleptic clusters [Fe4S4X4-nYn](2-) (X = Cl, Br; Y = Br, I). Solid materials were obtained as salts of BTMA(+) (= benzyltrimethylammonium); the new compounds containing [Fe4S4Br4](2-) and [Fe4S4X2Y2](2-) (X, Y = Cl, Br, I) were all isostructural to (BTMA)2[Fe4S4I4] (monoclinic, Cc) as inferred from synchrotron X-ray powder diffraction. While the solid materials contain defined heteroleptic clusters with a halide X : Y ratio of 2 : 2, dissolving these compounds leads to rapid scrambling of the halide ligands forming mixtures of all five possible [Fe4S4X4-nYn](2-) clusters as could be shown by UHR-ESI MS. The variation of X and Y allowed assignment of the absorption bands in the visible and NIR; the long-wavelength bands around 1100 nm were tentatively assigned to intervalence charge transfer (IVCT) transitions.

Homoleptic

Isostructural

Monoclinic crystal system

10.1039/c5dt02769a

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Citations (5)

Iridium DMSO driver calculations

Figshare (2017)

B.M. Ridgway Florencia Di Salvo Ana Foi Fabio Doctorovich Rodrigo S. Corrêa

Input and output files and XYZ coordinates from driver calculations on the trans-bis(DMSO)tetrachloroiridate anion. The effect of rotation of one DMSO ligand about the Ir–S axis is investigated by DFT. B3LYP-D def2-svp on all atoms but Ir, which was treated with the Stuttgart-Dresden ECP and def2-tzvp for the valence electrons.

10.6084/m9.figshare.4262423

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5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

Acta Crystallographica Section E Structure Reports Online (2011)

Biplab Ganguly Ana Foi Fabio Doctorovich Benu K. Dey Tapashi G. Roy

In the title compound C(11)H(13)N(3)OS, the aromatic ring and the dihydro-pyrazole ring are oriented orthogonally with respect to each other, making a dihedral angle of 89.92 (9)°. An intra-molecular O-H⋯S hydrogen bond occurs. In the crystal, weak N-H⋯N and N-H⋯S hydrogen bonds link the mol-ecules into a columnar stack propagating along the b axis.

Pyrazole

Dihedral angle

Crystal (programming language)

10.1107/s1600536811036658

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Citations (3)

Dimerization, redox properties and antioxidant activity of two manganese(III) complexes of difluoro- and dichloro-substituted Schiff-base ligands

Journal of Inorganic Biochemistry (2016)

Claudia Palopoli Guillermo Gómez Ana Foi Fabio Doctorovich Sonia Mallet‐Ladeira

Base (topology)

10.1016/j.jinorgbio.2016.11.019

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Citations (20)

alternative preparations, structural analogies and spectroscopic properties in solution and solid state†

Andreas O. Schüren Verena K. Gramm Maximilian Dürr Ana Foi Ivana Ivanović‐Burmazović

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Chlorobis(naphthalen-1-yl)phosphane

Acta Crystallographica Section E Structure Reports Online (2011)

Ana Foi S. Suárez Fabio Doctorovich

In the title compound, C(20)H(14)ClP, the dihedral angle between the naphthyl rings is 81.77 (6)°. The crystal packing suggests weak π-π stacking inter-actions between the naphthyl rings in adjacent units [minimum ring centroid separation 3.7625 (13) Å].

10.1107/s1600536811033782

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Synthesis and structural characterisation of unprecedented primary N-nitrosamines coordinated to iridium(iv)

Dalton Transactions (2018)

Ana Foi Florencia Di Salvo Fabio Doctorovich Cristián Huck‐Iriart J. Lopez

The one electron oxidation of the N-nitrosamine complexes [Ir^IIICl₅(RN(H)NO)]^2– (R = benzyl or n-butyl) was studied in detail.

Primary (astronomy)

10.1039/c8dt02549e

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Conformational and structural diversity of iridium dimethyl sulfoxide complexes

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (2017)

B.M. Ridgway Ana Foi Rodrigo S. Corrêa Damián E. Bikiel Javier Ellena

Transition metal complexes containing dimethyl sulfoxide (DMSO) are important precursors in catalysis and metallodrugs. Understanding the solid-state supramolecular structure is crucial for predicting the properties and biological activity of the material. Several crystalline phases of DMSO-coordinated iridium anions with different cations, potassium (1 a ) and n -butylammonium (1 b ), were obtained and their structures determined by X-ray crystallography. Compound (1 a ) is present in two solvatomorphic forms: α and β; the β form contains disordered solvent water. In addition, the structures exhibit different rotamers of the trans -[IrCl 4 (DMSO) 2 ] − anion with the trans -DMSO ligands being oriented in anti and gauche conformations. In consideration of these various conformers, the effects of the crystallized solvent and intermolecular interactions on the conformational preferences of the anion are discussed. In addition, density functional theory calculations were used to investigate the energies of the anions in the different conformations. It was found that hydrogen bonds between water and the DMSO complex stabilize the gauche conformation which is the least stable form of the trans -DMSO complex. Consequently, by controlling the number of hydrogen-bond donors and acceptors and the amount of water, it may be possible to obtain different solvatomorphs of clinically significant metallodrugs.

Conformational isomerism

Sulfoxide

10.1107/s2052520617011490

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Citations (6)

ハロゲン化物配位ホモレプティック[Fe4S4X4]2-およびヘテロレプティック[Fe4S4X2Y2]2-クラスタ(X,Y=Cl,Br,I)―代替合成法,構造類似化合物ならびに溶液および固相における分光特性

Dalton Transactions (2016)

Orthaber Andreas K Gramm Verena Duerr Maximilian Ana Foi Ivana Ivanović‐Burmazović

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Tracing the Iron Nitrosyl Complex [Fe(2,2′‐bipyridine)(CN)₃(NO)]^–

European Journal of Inorganic Chemistry (2015)

Ana Foi Florencia Di Salvo Fabio Doctorovich Tapashi G. Roy Kathrin Stirnat

Abstract The previously reported complex [Ph 4 P][Fe(bpy)(CN) 3 (NO)] (bpy = 2,2′‐bipyridine) was synthesised and characterised in detail using UV/Vis absorption and IR spectroscopy, cyclic voltammetry, and single‐crystal XRD. Detailed spectroelectrochemical (UV/Vis, IR and EPR) insight adds perfectly to the previous electrochemical characterisation of this complex. The description of this {Fe(NO)} 7 complex as a low‐spin Fe II –NO · system based on the spectroscopic results is supported by DFT calculations. Reversible oxidation leads to the corresponding {Fe(NO)} 6 (Fe II –NO + ) complex, whereas the reduction to the formal {Fe(NO)} 8 species [presumably (Fe II –NO – )] occurs irreversibly. When trying to synthesise further derivatives that contain other α‐diimine ligands, only for the 1,10‐phenanthroline (phen) derivative were some results obtained. For other ligands the obtained materials were too reactive. The reasons for such behaviour are also discussed.

Diimine

Bipyridine

10.1002/ejic.201403145

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Citations (1)