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    Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone-pyridine-based ligands
    (SPRINGER/PLENUM PUBLISHERS, 27.12.2024) Mahmoudi, Ghodrat; Novikov, Alexander S.; Balic, Tomislav; Zangrando, Ennio; White, Jonathan M.; Eftekhari-Sis, Bagher
    Two novel mixed valence Co II Co III complexes [Co 4II (SCN) 12 (EtOH) 2 Co 4III (L1) 8 ] (1) and [Co II (SCN) 2 Co 2III (L2) 4 ]n (2) (HL1 = N’-(1-(pyridin-2-yl)ethylidene)nicotinohydrazide and HL2 = N’-(phenyl(pyridin-2-yl)methylene)isonicotinohy- drazide) have been synthesized and structurally characterized by the single crystal X-ray crystallography. In both cases, the deprotonated ligands HL1 and HL2 behave as chelating species toward Co III , further connecting Co II fragments through the nicotine pyridine donors. A different topology is observed in the solid state of these complexes, complex 1 being an octanuclear cyclic species, while 2 is a 1D coordination polymer. The DFT calculations followed by the topological analysis of the electron density distribution have shown the existence of interesting non-covalent S···π-system interactions in 1. The CSD database search for similar supramolecular motif involving NCS anion has shown that the number and strength of S···π interactions depend both on acidity of metal cation and number aromatic systems in the molecular structure of ligand.
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    Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands
    (Springer, 2024) Mahmoudi, Ghodrat; Novikov, Alexander S.; Balić, Tomislav; Zangrando, Ennio; White, Jonathan M.; Eftekhari-Sis, Bagher
    Two novel mixed valence CoIICoIII complexes [Co4II(SCN)12(EtOH)2Co4III(L1)8] (1) and [CoII(SCN)2Co2III(L2)4]n (2) (HL1 = N’-(1-(pyridin-2-yl)ethylidene)nicotinohydrazide and HL2 = N’-(phenyl(pyridin-2-yl)methylene)isonicotinohydrazide) have been synthesized and structurally characterized by the single crystal X-ray crystallography. In both cases, the deprotonated ligands HL1 and HL2 behave as chelating species toward CoIII, further connecting CoII fragments through the nicotine pyridine donors. A different topology is observed in the solid state of these complexes, complex 1 being an octanuclear cyclic species, while 2 is a 1D coordination polymer. The DFT calculations followed by the topological analysis of the electron density distribution have shown the existence of interesting non-covalent S···π-system interactions in 1. The CSD database search for similar supramolecular motif involving NCS anion has shown that the number and strength of S···π interactions depend both on acidity of metal cation and number aromatic systems in the molecular structure of ligand. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.
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    Discrete versus polymeric structures of coordination compounds of copper (II) with (pyridin-2-yl)methylenenicotinohydrazide and a library of dicarboxylic acids
    (ELSEVIER, 05.10.2024) Benito, Monica; Mahmoudi, Ghodrat; Molins, Elies; Zangrando, Ennio; Gargari, Masoumeh Servati; Frontera, Antonio; Safin, Damir A.
    A series of copper(II) discrete and polymeric coordination compounds, namely [{CuL(H2O)}(2)(fum)] (1), [{CuL(H2O)}(2)(mes)] (2), [Cu2L2(glu)](n)2n(H2O) (32n(H2O)) and [Cu3L2(adi)(2)](n) (4) were fabricated from (pyridin-2-yl)methylenenicotinohydrazide (HL) and a library of dicarboxylic acids, namely fumaric acid (H(2)fum), mesaconic acid (H(2)mes), glutaric acid (H(2)glu) and adipic acid (H(2)adi), using evaporative crystallization, grinding and slurry synthesis methods. The obtained coordination compounds have been fully characterized by single crystal X-ray diffraction revealing different types of complexes depending on the linker length, viz. from dinuclear complexes for the shorter linkers (fumaric and mesaconic acids) to 1D and 2D coordination polymers for longer glutaric and adipic acids. Thermal stability and spectroscopic features (FTIR and diffuse reflectance) of complexes were also studied. For the nonpolymeric compounds 1 and 2, the supramolecular assemblies driven by a combination of antiparallel pi-stacking and hydrogen bonding interactions have been studied and compared using DFT calculations, MEP surface analysis and a combination of QTAIM and NCIplot computational tools.
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    Exploring coinage bonding interactions in [Au(CN)4]− assemblies with silver and zinc complexes: a structural and theoretical study
    (Royal society of chemistry, 2025) Giordana, Alessia; Priola, Emanuele; Mahmoudi, Ghodrat; Doustkhah, Esmail; Gomila, Rosa M.; Zangrando, Ennio; Diana, Eliano; Operti, Lorenza; Frontera, Antonio
    This study investigates the non-covalent interactions between [Au(CN)4]− anions and silver and zinc complexes, with a particular focus on coinage bonding interactions. Four new complexes, [Ag2(pyNP)2][Au(CN)4]2 (1) [Zn(bipy)3][Au(CN)4]2 (2), [Zn(phen)3][Au(CN)4]2 (3) and [Zn(terpy)(H2O)3][Au(CN)4]2 (4), were synthesized and spectroscopically characterized, including their X-ray solid-state structures, where pyNP is (2-(2-pyridyl)-1,8-naphthyridine, bipy is 2,2′ bipyridine, phen is 1,10′-phenantroline and terpy is terpyridine. The [Au(CN)4]− anion exhibits unique anion⋯anion interactions, despite the electrostatic repulsion, forming stable 1D supramolecular polymers in the solid state. Using a combination of X-ray crystallography and DFT calculations, this work characterizes the coordination and non-covalent bonding modes, including Au⋯N coinage bonds. Energy decomposition analysis (EDA), QTAIM, and NCIplot methods were applied to understand the energetics and bonding nature. The study reveals that electrostatic and dispersion forces play critical roles in stabilizing these assemblies, especially in the formation of π-stacking and T-shaped dimers. These findings offer insights into the design of new materials leveraging coinage bonding in molecular architectures.
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    Exploring coinage bonding interactions in [Au(CN)4]− assemblies with silver and zinc complexes: a structural and theoretical study
    (Royal society of chemistry, 2025) Giordana, Alessia; Priola, Emanuele; Mahmoudi, Ghodrat; Doustkhah, Esmail; Gomila, Rosa M.; Zangrando, Ennio; Diana, Eliano; Operti, Lorenza; Frontera, Antonio
    This study investigates the non-covalent interactions between [Au(CN)4]- anions and silver and zinc complexes, with a particular focus on coinage bonding interactions. Four new complexes, [Ag2(pyNP)2][Au(CN)4]2 (1) [Zn(bipy)3][Au(CN)4]2 (2), [Zn(phen)3][Au(CN)4]2 (3) and [Zn(terpy)(H2O)3][Au(CN)4]2 (4), were synthesized and spectroscopically characterized, including their X-ray solid-state structures, where pyNP is (2-(2-pyridyl)-1,8-naphthyridine, bipy is 2,2 ' bipyridine, phen is 1,10 '-phenantroline and terpy is terpyridine. The [Au(CN)4]- anion exhibits unique anion & ctdot;anion interactions, despite the electrostatic repulsion, forming stable 1D supramolecular polymers in the solid state. Using a combination of X-ray crystallography and DFT calculations, this work characterizes the coordination and non-covalent bonding modes, including Au & ctdot;N coinage bonds. Energy decomposition analysis (EDA), QTAIM, and NCIplot methods were applied to understand the energetics and bonding nature. The study reveals that electrostatic and dispersion forces play critical roles in stabilizing these assemblies, especially in the formation of pi-stacking and T-shaped dimers. These findings offer insights into the design of new materials leveraging coinage bonding in molecular architectures.
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    Structural and theoretical insights into the influence of thiocyanate ligands on divalent metal complexes with terpyridine derivatives
    (Elsevier B.V., 2025) Bogdał, Weronika; Jurowska, Anna; Hodorowicz, Maciej; Szklarzewicz, Janusz; Mahmoudi, Ghodrat; Doustkhah, Esmail; Zangrando, Ennio; Frontera, Antonio
    Four complexes with terpyridine derivative, thiocyanate anion, and selected d-electron metals were studied. The obtained complexes of the formulation [M(ftpy)(SCN)2(CH3OH)]•DMF (M = Mn (1), Co (2), Ni (3)) and [Cu(ftpy)(NCS)2]•H2O (4), where ftpy = 4′‐(furan-2-yl)-2,2′:6′,2′′‐terpyridine, were characterized using FTIR and UV–Vis spectroscopies, magnetic studies, elemental analysis, and single crystal X-ray crystallography. All compounds crystallize in a triclinic crystal system with space group P1¯ and 1–3 are isomorphous and isostructural. The effect of the modification of the terpyridine ligand and the presence of the thiocyanate ligand on the structure has been verified. Interesting dependence was found in the structure of compound 4, where the two thiocyanate ligands are differently coordinated, one via N and the other via S, and the formation of complex dimers connected through hydrogen bonds is observed. The π-stacking interactions and the resulting solid-state architectures of compounds 1–4 were inspected through a combination of DFT calculations, QTAIM, and NCIPlot analyses, and the stability of the complexes was studied by UV–Vis spectroscopy in various solvents. © 2024 The Author(s)
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    Structural diversity and tetrel bonding significance in lead(ii) complexes with pyrazoylisonicotinoylhydrazone and varied anionic co-ligands
    (Royal Soc Chemistry, 2024) Mahmoudi, Ghodrat; Garcia-Santos, Isabel; Fernandez-Vazquez, Roi; Gomila, Rosa M.; Castineiras, Alfonso; Doustkhah, Esmail; Zangrando, Ennio
    Four lead(ii) complexes featuring pyrazoylisonicotinoylhydrazone ligand paired with various anionic co-ligands (azido, thiocyanato, nitrito, and nitrato) were synthesized and thoroughly examined using structural, analytical, and spectroscopic techniques. These ligands, in their mono-deprotonated state, bind to the lead(ii) ion in a tridentate manner through two nitrogen atoms and one oxygen atom. Single-crystal X-ray crystallography revealed the capacity of these molecular complexes to form larger aggregates influenced by the nature of the anion attached to the metal center. In every complex, the lead atom adopts a hemidirectional coordination environment, making it geometrically suited for tetrel bond formation. The crystal structures demonstrate that lead atoms engage in notably short interactions with nitrogen atoms, distances that are shorter than the sum of their van der Waals radii yet exceed the sum of their covalent radii. These tetrel bonds play a pivotal role in weaving the monomeric into self-assembled dimers or extended supramolecular 1D polymers. The formation and characteristics of these intriguing supramolecular structures observed in the solid state of each complex were further explored and validated through density functional theory (DFT) calculations and several computational tools like MEP, NCIPlot, QTAIM, and ELF methods.
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    Synthesis and characterization of a series of lead complexes with (pyrazinyl)benzohydrazone ligand and theoretical studies of their supramolecular dimerization in solid state
    (Elsevier b.v., 2025) Mahmoudi, Ghodrat; Garcia-Santos, Isabel; Novikov, Alexander S.; Kornilov, Dmitry A.; Fernández-Vazquez, Roi; Castiñeiras, Alfonso; Zangrando, Ennio
    We have synthesized a series of lead complexes with pyrazinyl-4-methylbenzoylhydrazone (HPyz) and different anions as ancillary ligands, namely [Pb(HPyz)Cl2] (1), [Pb(Pyz)(NO2)] (2), [Pb(Pyz)(NO3)(H2O)] (3), [Pb(Pyz) (NO2)0.5(NO3)0.5(H2O)] (4), and [Pb(Pyz)(SCN)(H2O)] (5). These complexes have been characterized by 1H NMR, IR, and X-ray diffraction techniques. All the complexes show a comparable coordination mode of the organic ligand while the supramolecular crystal structure is addressed by the anions and coordinated water molecules when present. In fact, the solid state is characterized by it-stacking interactions between pyrazine and phenyl rings. In particular, inspection of X-ray data reveals dimerization of centrosymmetric related species of these lead complexes via various noncovalent interactions. To assess the nature of these intermolecular interactions, the Hirshfeld surface analysis and DFT calculations, followed by topological analysis of the electron density distribution within the QTAIM approach and NCI analysis, have been carried out for the model structures based on the experimental X-ray diffraction analysis data. The Hirshfeld surface analysis for the X-ray structures reveals that in all cases crystal packing is determined primarily by intermolecular contacts involving hydrogen atoms. The QTAIM analysis of model structures demonstrates the presence of bond critical points for various intermolecular interactions responsible for the supramolecular dimerization of the studied lead complexes in solid state.
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    Versatile copper(ii) discrete and polymeric coordination compounds with (pyridine-2-yl)methylenenicotinohydrazide and azelaic acid
    (Royal society of chemistry, 2024) Benito, Mónica; Mahmoudi, Ghodrat; Molins, Elies; Zangrando, Ennio; Servati Gargari, Masoumeh; Gomila, Rosa M.; Frontera, Antonio; Safin, Damir A.
    In this contribution, a series of copper(ii) discrete and polymeric coordination compounds, namely [Cu3L2(aze)2]nnH2O (1nH2O), [CuL2]H2O (2H2O) and [CuL(H2O)(Haze)]H2O (3H2O) were fabricated from (pyridin-2-yl)methylenenicotinohydrazide (HL) and azelaic acid (H2aze), using evaporative crystallization, grinding and slurry synthesis methods. The solvent crystallization method produced a crystalline precipitate of complex 1nH2O. The filtrate allowed the production of crystals of complex 3H2O. The grinding synthetic method gave rise to a mixture of complexes 1nH2O, 2H2O and an undetermined phase. Results of the slurry synthetic approach highly depend on the stirring time. The obtained coordination compounds have been fully characterized by single crystal X-ray diffraction revealing different structures of complexes, viz. from mononuclear homo- and heteroleptic complexes (2 and 3) to a 1D heteroleptic coordination polymer (1). DFT calculations on non-polymeric complexes were conducted to evaluate the hydrogen-bonding and pi-stacking interactions that play a critical role in the solid-state structures of complexes 2 and 3. Additionally, the impact of co-crystallized water molecules, which enhance the pi-stacking interactions, was analyzed using energy decomposition analysis.