0000000001301488

AUTHOR

Manuel G. Basallote

showing 40 related works from this author

Trapping a Highly Reactive Nonheme Iron Intermediate That Oxygenates Strong C—H Bonds with Stereoretention

2015

An unprecedentedly reactive iron species (2) has been generated by reaction of excess peracetic acid with a mononuclear iron complex [FeII(CF3SO3)2(PyNMe3)] (1) at cryogenic temperatures, and characterized spectroscopically. Compound 2 is kinetically competent for breaking strong C-H bonds of alkanes (BDE ≈ 100 kcal·mol-1) through a hydrogen-atom transfer mechanism, and the transformations proceed with stereoretention and regioselectively, responding to bond strength, as well as to steric and polar effects. Bimolecular reaction rates are at least an order of magnitude faster than those of the most reactive synthetic high-valent nonheme oxoiron species described to date. EPR studies in tande…

Steric effectsStereochemistry010402 general chemistry01 natural sciencesBiochemistryMedicinal chemistryChemical reactionCatalysisReaccions químiquesCatalysislaw.inventionIron -- ReactivityReaction rateColloid and Surface ChemistrylawChemical reactionsReactivity (chemistry)Electron paramagnetic resonanceAlkylFerro -- Reactivitatchemistry.chemical_classification010405 organic chemistryLigandGeneral Chemistry0104 chemical scienceschemistryJournal of the American Chemical Society
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Equilibrium and kinetic studies on complex formation and decomposition and the movement of Cu2+metal ions within polytopic receptors

2013

Potentiometric studies carried out on the interaction of two tritopic double-scorpiand receptors in which two equivalent 5-(2-aminoethyl)-2,5,8-triaza[9]-(2,6)-pyridinophane moieties are linked with 2,9-dimethylphenanthroline (L1) and 2,6-dimethylpyridine (L2) establish the formation of mono-, bi- and trinuclear Cu(2+) complexes. The values of the stability constants and paramagnetic (1)H NMR studies permit one to infer the most likely coordination modes of the various complexes formed. Kinetic studies on complex formation and decomposition have also been carried out. Complex formation occurs with polyphasic kinetics for both receptors, although a significant difference is found between bot…

Hydrogen bondChemistryMetal ions in aqueous solutionPotentiometric titrationKineticsAnalytical chemistryDecompositionInorganic ChemistryMetalCrystallographyReaction rate constantvisual_artvisual_art.visual_art_mediumProton NMR
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Equilibrium and kinetics studies on bibrachial lariat aza-crown/Cu(II) systems reveal different behavior associated with small changes in the structu…

2014

Abstract The high-yield synthesis of a new bibrachial lariat azacrown constituted by two tris(2-aminoethyl)amine (tren) units functionalized in one of its arms with a 4-methylquinoline group linked by dimethylene pyridine spacers (L2) is reported for the first time. The speciation studies show formation of mono- and binuclear Cu2+ complexes of similar stability. Comparisons are established with the complexes formed by the precursor tren-quinoline derivative (L4) and with the previously reported ligands containing naphthalene instead of quinoline as the fluorophore (L1, L3). The kinetics of formation and decomposition of Cu2+ complexes with L1 and L2 has been studied. For L1, the acid-promot…

LigandMetal ions in aqueous solutionQuinolineKineticsPhotochemistrySquare pyramidal molecular geometryInorganic ChemistryKineticsCrystallographychemistry.chemical_compoundTrigonal bipyramidal molecular geometryCopper(II)MacrocyclechemistryCoordination geometryPyridineMaterials ChemistryPotentiometric equilibrium studiesPhysical and Theoretical ChemistryAzacrownCoordination geometryInorganica Chimica Acta
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Copper(II) complexes of quinoline polyazamacrocyclic scorpiand-type ligands: X-ray, equilibrium and kinetic studies

2012

The formation of Cu(II) complexes with two isomeric quinoline-containing scorpiand-type ligands has been studied. The ligands have a tetraazapyridinophane core appended with an ethylamino tail including 2-quinoline (L1) or 4-quinoline (L2) functionalities. Potentiometric studies indicate the formation of stable CuL(2+) species with both ligands, the L1 complex being 3-4 log units more stable than the L2 complex. The crystal structure of [Cu(L1)](ClO(4))(2)·H(2)O shows that the coordination geometry around the Cu(2+) ions is distorted octahedral with significant axial elongation; the four Cu-N distances in the equatorial plane vary from 1.976 to 2.183 Å, while the axial distances are of 2.27…

Inorganic ChemistryCrystallographychemistry.chemical_compoundOctahedronchemistryLigandAbsorption bandQuinolineProtonationCrystal structureRing (chemistry)PhotochemistryCoordination geometry
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Correlation between the molecular structure and the kinetics of decomposition of azamacrocyclic copper(II) complexes

2015

The formation of copper(II) complexes with symmetrical dinucleating macrocyclic ligands containing two either monomethylated (L1) or trimethylated (L2) diethylenetriamine (Medien or Me3dien) subunits linked by pyridine spacers has been studied by potentiometry. Potentiometric studies show that L1 has larger basicity than L2 as well as higher stability of its mono- and binuclear complexes. The crystal structures of L1·6HCl (1), [Cu2(L1)Cl2](CF3SO3)2 (2), [Cu2(L1)(OH)](ClO4)3·3H2O (3) and [Cu(L1)](ClO4)2 (4) show that L1 adopts different coordination modes when bound to copper(II). Whereas in 2, each copper(II) is bound to one Medien subunit and to one pyridine group, in 3 each metal center i…

StereochemistryChemistryLigandchemistry.chemical_elementProtonationCrystal structureCopperDecompositionInorganic Chemistrychemistry.chemical_compoundCrystallographyPyridineDiethylenetriamineMolecule
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Thermodynamic and kinetic studies on the Cu2+ coordination chemistry of a novel binucleating pyridinophane ligandElectronic supplementary information…

2003

The synthesis and coordination chemistry of the novel pyridine-functionalized ligand 2,6,9,12,16-pentaaza[17]-(2,6)pyridinophane (L1) is described. The compound behaves as a hexaprotic base in aqueous solution. NMR studies indicate a protonation pattern in which the sp2 pyridine nitrogen (N(py)) does not undergo a net protonation although it is involved in formation of hydrogen bonds. L1 forms mono and binuclear hydroxylated complexes. The crystal structure of [CuL1](ClO4)2 shows a square planar coordination for Cu2+ with the pyridine and the three central nitrogens of the chain forming the vertices of the square. The benzylic nitrogens could be occupying the axial positions of a strongly a…

chemistry.chemical_classificationAqueous solutionHydrogen bondStereochemistryProtonationCrystal structureDissociation (chemistry)Coordination complexInorganic Chemistrychemistry.chemical_compoundCrystallographychemistryPyridineElongated octahedronDalton Transactions
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Hydrogen and copper ion-induced molecular reorganizations in scorpionand-like ligands. A potentiometric, mechanistic, and solid-state study.

2007

Two aza scorpionand-like macrocycles (L2 and L3) have been prepared. L2 consists of a tren amine with two of its arms cyclizized with a 2,6-bis(bromomethyl)pyridine. In L3, the remaining pendant arm has been further functionalized with a fluorophoric naphthalene group. X-ray data on the compounds [H(L3)]ClO4.H2O (1) and [H3(L3)](H2PO4)3.H2O (2) as well as solution studies (pH-metry, UV-vis, and fluorescence data) show the movement of the pendant arm as a result of the protonation degree of the macrocycles and of the formation of intramolecular hydrogen bonds. X-ray data on the complexes [Cu(L2)](ClO4)2]2.H2O (3) and [Cu(L3)](ClO4)2 (4) and solution studies on Cu2+ coordination show the impl…

Models MolecularStereochemistryPotentiometric titrationProtonationLigandsInorganic ChemistryMetalchemistry.chemical_compoundX-Ray DiffractionPyridinePolymer chemistryMoleculePhysical and Theoretical ChemistryIonsMolecular StructureHydrogen bondWaterHydrogen-Ion ConcentrationPhosphorus AcidsKineticschemistryvisual_artIntramolecular forcevisual_art.visual_art_mediumPotentiometryAmine gas treatingCopperHydrogenInorganic chemistry
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Pb2+complexes of small-cavity azamacrocyclic ligands: thermodynamic and kinetic studies

2017

The synthesis, acid-base behavior and Pb2+ coordination chemistry of the new aza-scorpiand like ligand 5-[2-(N-2-fluorenyl)ethylamino]-2,5,8-triaza[9]-2,6-pyridinophane (L1) have been studied by potentiometry, NMR and spectrofluorimetric titrations, and the results are compared with those obtained for the related compounds L2, lacking the fluorenyl group, and L3, the macrocycle lacking the pendant arm. The crystal structures obtained for complexes [PbL1][PbL1Cl](NO3)Cl2·4H2O (1) and [PbL3](ClO4)2 (2) reveal that the metal ion is located over the plane defined by the nitrogen atoms of the macrocyclic core due to its inability to accommodate the large Pb2+ ion in the macrocyclic cavity. For L…

0301 basic medicinechemistry.chemical_classification030102 biochemistry & molecular biologyStereochemistryLigandMetal ions in aqueous solutionCrystal structure010402 general chemistry01 natural sciencesDissociation (chemistry)0104 chemical sciencesCoordination complexIonInorganic ChemistryMetal03 medical and health sciencesCrystallographychemistryvisual_artvisual_art.visual_art_mediumLone pairDalton Transactions
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Hydrogen and Copper Ion Induced Molecular Reorganizations in Two New Scorpiand-Like Ligands Appended with Pyridine Rings

2010

The synthesis of two new ligands constituted of a tris(2-aminoethyl)amine moiety linked to the 2,6 positions of a pyridine spacer through methylene groups in which the hanging arm is further functionalized with a 2-pycolyl (L1) or 3-pycolyl (L2) group is presented. The protonation of L1 and L2 and formation of Cu(2+) complexes have been studied using potentiometric, NMR, X-ray, and kinetic experiments. The results provide new information about the relevance of molecular movements in the chemistry of this kind of so-called scorpiand ligand. The comparison between these two ligands that only differ in the position of the substituent at the arm reveals important differences in both thermodynam…

Models MolecularPyridinesLigandStereochemistryPotentiometric titrationMolecular ConformationSubstituentProtonationHydrogen-Ion ConcentrationCrystallography X-RayLigandsInorganic ChemistryKineticsCrystallographychemistry.chemical_compoundchemistryPyridineOrganometallic CompoundsMoietyAmine gas treatingPhysical and Theoretical ChemistryMethyleneCopperHydrogenInorganic Chemistry
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Exceedingly Fast Oxygen Atom Transfer to Olefins via a Catalytically Competent Nonheme Iron Species

2016

El mateix article està publicat en alemany a l'edició alemanya d' 'Angewandte Chemie' (ISSN 0044-8249, EISSN 1521-3757), 2016, vol. 128, núm. 21, p.6418–6422. DOI http://dx.doi.org/10.1002/ange.201601396 The reaction of [Fe(CF3SO3)2(PyNMe3)] with excess peracetic acid at −40 °C leads to the accumulation of a metastable compound that exists as a pair of electromeric species, [FeIII(OOAc)(PyNMe3)]2+ and [FeV(O)(OAc)(PyNMe3)]2+, in fast equilibrium. Stopped-flow UV/Vis analysis confirmed that oxygen atom transfer (OAT) from these electromeric species to olefinic substrates is exceedingly fast, forming epoxides with stereoretention. The impact of the electronic and steric properties of the subs…

Steric effectsoxidationIronKineticsAlkenes010402 general chemistryMedicinal chemistry01 natural sciencesCatalysisCatalysisReaction ratechemistry.chemical_compoundPeracetic acidMetastabilityepoxidationEpòxidsOrganic chemistryChemistry010405 organic chemistrySubstrate (chemistry)General Chemistrynonheme iron complexesGeneral MedicineEpoxy compoundsNonheme iron0104 chemical sciencesAlquenskineticsolefinsFerroAngewandte Chemie
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Methylation as an effective way to generate SOD-activity in copper complexes of scorpiand-like azamacrocyclic receptors

2018

Abstract Methylation of the secondary amine groups of a scorpiand-type ligand consisting of a pyridine spacer connected through methylene groups to a tris(2-aminomethyl) unit with the pendant arm further functionalised with a 3-pyridine unit leads to a ligand whose Cu(II) complex exhibits threefold enhanced SOD activity with respect to the non-methylated ligand. Potentiometric studies indicate the formation of [CuL] 2+ species with a stability three orders of magnitude lower than that formed with the related non-methylated ligand. Kinetic studies indicate that methylation of the secondary nitrogens causes a deceleration of both the complex formation and the acid-induced dissociation of the …

Tris010405 organic chemistryChemistryPotentiometric titration010402 general chemistryPhotochemistry01 natural sciencesMedicinal chemistryRedoxDissociation (chemistry)0104 chemical sciencesInorganic ChemistryMetalchemistry.chemical_compoundvisual_artPyridineMaterials Chemistryvisual_art.visual_art_mediumAmine gas treatingPhysical and Theoretical ChemistryMethyleneInorganica Chimica Acta
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Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity

2022

Two oxoiron(IV) isomers (R2a and R2b) of general formula [FeIV(O)(RPyNMe3)(CH3CN)]2+ are obtained by reaction of their iron(II) precursor with NBu4IO4. The two isomers differ in the position of the oxo ligand, cis and trans to the pyridine donor. The mechanism of isomerization between R2a and R2b has been determined by kinetic and computational analyses uncovering an unprecedented path for interconversion of geometrical oxoiron(IV) isomers. The activity of the two oxoiron(IV) isomers in hydrogen atom transfer (HAT) reactions shows that R2a reacts one order of magnitude faster than R2b, which is explained by a repulsive noncovalent interaction between the ligand and the substrate in R2b. Int…

General ChemistryGeneral MedicineCatalysisÀtomsReaccions químiquesAngewandte Chemie
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Iron(II) Complexes with Scorpiand-Like Macrocyclic Polyamines: Kinetico-Mechanistic Aspects of Complex Formation and Oxidative Dehydrogenation of Coo…

2017

The Fe(II) coordination chemistry of a pyridinophane tren-derived scorpiand type ligand containing a pyridine ring in the pendant arm is explored by potentiometry, X-ray, NMR, and kinetics methods. Equilibrium studies in water show the formation of a stable [FeL]2+ complex that converts to monoprotonated and monohydroxylated species when the pH is changed. A [Fe(H–2L)]2+ complex containing an hexacoordinated dehydrogenated ligand has been isolated, and its crystal structure shows the formation of an imine bond involving the aliphatic nitrogen of the pendant arm. This complex is low spin Fe(II) both in the solid state and in solution, as revealed by the Fe–N bond lengths and by the NMR spect…

chemistry.chemical_classificationAqueous solution010405 organic chemistryLigandImineInorganic chemistryCrystal structure010402 general chemistry01 natural sciences0104 chemical sciencesCoordination complexInorganic ChemistryNMR spectra databasechemistry.chemical_compoundchemistryPolymer chemistryPyridineDehydrogenationPhysical and Theoretical ChemistryInorganic chemistry
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Coordination Chemistry of Cu2+ Complexes of Small N-Alkylated Tetra-azacyclophanes with SOD Activity

2018

A new tetraaza-pyridinophane macrocycle (L1) N-alkylated with two isopropyl and one methyl groups symmetrically disposed has been prepared and its behavior compared with those of the unsubstituted pyridinophane (L3) and the related compound with three methyl groups (L2). The protonation studies show that, first, a proton binds to the central methylated amine group of L1, while, second protonation leads to a reorganization of the protons that are at this stage attached to the lateral isopropylated amines. The X-ray structure of [HL1]+ agrees with the UV–vis and NMR studies as well as with the results of DFT calculations. The stability of the Cu2+ complexes decreases on increasing the bulkine…

chemistry.chemical_classification010405 organic chemistryLigandProtonationCrystal structureAlkylation010402 general chemistry01 natural sciencesMedicinal chemistrySquare pyramidal molecular geometry0104 chemical sciencesCoordination complexInorganic ChemistrychemistryPhysical and Theoretical ChemistryIsopropylAlkylInorganic Chemistry
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Synthesis and Cu(II) coordination of two new hexaamines containing alternated propylenic and ethylenic chains: Kinetic studies on pH-driven metal ion…

2006

Abstract The synthesis of the open-chain and cyclic polyamines, 1,5,8,12,15,19-hexaazaheptadecane (L1) and 2,6,9,13,16,20-hexaaza[21]-(2,6)-pyridinophane (L2), are described. The protonation constants and interaction constants with Cu(II) have been determined by potentiometric measurements carried out at 298.1 K in 0.15 mol dm −3 NaClO 4 . The values obtained are discussed as a function of the open-chain or cyclic nature of the ligands and compared with analogous polyamines containing different sets of hydrocarbon chains between the nitrogen donors. Kinetic studies on the acid-promoted dissociation of the Cu(II) complexes indicate that the mono and binuclear complexes of L1 decompose with d…

chemistry.chemical_classificationChemistryPotentiometric titrationKineticsInorganic chemistrychemistry.chemical_elementProtonationElectrochemistryNitrogenDissociation (chemistry)Inorganic ChemistryMetalCrystallographyHydrocarbonvisual_artMaterials Chemistryvisual_art.visual_art_mediumPhysical and Theoretical ChemistryInorganica Chimica Acta
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Equilibrium and Kinetic Properties of Cu II Cyclophane Complexes: The Effect of Changes in the Macrocyclic Cavity Caused by Changes in the Substituti…

2008

The o-B232, m-B232 and p-B232 cyclophanes result from attaching the terminal amine groups of 1,4,8,11-tetraazaundecane (232) to the benzylic carbons of the corresponding o-, m- or p-xylanes. The cavity size of these cyclophanes changes moderately as a consequence of the substitution at the aromatic ring. The effects caused by these changes on the equilibrium constants for protonation and CuII complex formation of the cyclophanes are analyzed and compared with those of the noncyclic 232 polyamine. All three cyclophanes form mononuclear complexes, but only o-B232 is able to coordinate to CuII through the four amine groups simultaneously, whereas m-B232 and p-B232 can only use three nitrogen d…

Inorganic ChemistrySteric effectschemistry.chemical_compoundCrystallographychemistryMetal ions in aqueous solutionKineticsAmine gas treatingProtonationPhotochemistryEquilibrium constantDissociation (chemistry)CyclophaneEuropean Journal of Inorganic Chemistry
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Hydrogen-ion driven molecular motions in Cu2+-complexes of a ditopic phenanthrolinophane ligand

2004

One of the first kinetic evaluations of a metal ion interchange between the two coordination sites of a ditopic macrocycle is presented. Garcia-España Monsonis, Enrique, Enrique.Garcia-Es@uv.es ; Soriano Soto, Concepción, Concepcion.Soriano@uv.es ; Verdejo Viu, Begoña, Begona.Verdejo@uv.es

Hydrogen ionHydrogenStereochemistryUNESCO::QUÍMICAKineticschemistry.chemical_elementHydrocarbons CyclicHydrogen ; Cu2 ; Phenanthrolinophane ; Ditopic macrocycleDitopic macrocycleLigands:QUÍMICA [UNESCO]CatalysisIonPhenanthrolinophaneCu2Materials ChemistryMolecular motionOrganometallic CompoundsLigandChemistryUNESCO::QUÍMICA::Química inorgánicaMetals and AlloysGeneral ChemistryHydrogen-Ion Concentration:QUÍMICA::Química inorgánica [UNESCO]Surfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCrystallographyKineticsCeramics and CompositesProtonsCopperHydrogen
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Synthesis, Protonation and Cu II Complexes of Two Novel Isomeric Pentaazacyclophane Ligands: Potentiometric, DFT, Kinetic and AMP Recognition Studies

2008

The synthesis and coordination chemistry of two novel ligands, 2,6,9,12,16-pentaaza[17]metacyclophane (L1) and 2,6,9,12,16-pentaaza[17]paracyclophane (L2), is described. Potentiometric studies indicate that L1 and L2 form a variety of mononuclear complexes the stability constants of which reveal a change in the denticity of the ligand when moving from L1 to L2, a behaviour that can be qualitatively explained by the inability of the paracyclophanes to simultaneously use both benzylic nitrogen atoms for coordination to a single metal centre. In contrast, the formation of dinuclear hydroxylated complexes is more favoured for the paraL2 ligand. DFT calculations have been carried out to compare …

chemistry.chemical_classificationCoordination sphereDenticityLigandChemistryStereochemistryPotentiometric titrationProtonationCoordination complexInorganic Chemistrychemistry.chemical_compoundCrystallographyMoleculeCyclophaneEuropean Journal of Inorganic Chemistry
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Equilibrium, Kinetic, and Computational Studies on the Formation of Cu2+ and Zn2+ Complexes with an Indazole-Containing Azamacrocyclic Scorpiand: Evi…

2015

Cu(2+) and Zn(2+) coordination chemistry of a new member of the family of scorpiand-like macrocyclic ligands derived from tris(2-aminoethyl)amine (tren) is reported. The new ligand (L1) contains in its pendant arm not only the amine group derived from tren but also a 6-indazole ring. Potentiometric studies allow the determination of four protonation constants. UV-vis and fluorescence data support that the last protonation step occurs on the indazole group. Equilibrium measurements in the presence of Cu(2+) and Zn(2+) reveal the formation of stable [ML1](2+), [MHL1](3+), and [ML1(OH)](+) complexes. Kinetic studies on the acid-promoted decomposition of the metal complexes were carried out usi…

Models Molecularchemistry.chemical_classificationAza CompoundsIndazoleIndazolesMacrocyclic CompoundsMolecular StructureLigandPotentiometric titrationProtonationPhotochemistryMedicinal chemistryTautomerCoordination complexInorganic ChemistryKineticsZincchemistry.chemical_compoundchemistryOrganometallic CompoundsQuantum TheoryMoleculeAmine gas treatingPhysical and Theoretical ChemistryCopper
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Structural reorganisation in polytopic receptors revealed by kinetic studies.

2010

One of the first kinetic studies of metal ion reorganisation between the different sites of a tritopic polyaza ligand reveals well defined pathways for the movement of the metal ion.

Spectrometry Mass Electrospray IonizationBinding SitesMacrocyclic CompoundsMagnetic Resonance SpectroscopyMolecular StructureStereochemistryChemistryLigandMetals and AlloysGeneral ChemistryKinetic energyLigandsCatalysisSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsMetalCrystallographyKineticsvisual_artMaterials ChemistryCeramics and Compositesvisual_art.visual_art_mediumReceptorCopperChemical communications (Cambridge, England)
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Synthesis and structure of the incomplete cuboidal clusters [W3Se4H3(dmpe)3]+, [W3Se4H3−x(OH)x(dmpe)3]+and [W3Se4(OH)3(dmpe)3]+, and the mechanism of…

2004

The novel incomplete cuboidal cluster [W3Se4H3(dmpe)3](PF6), [1](PF6), has been prepared by reduction of [W3Se4Br3(dmpe)3](PF6) with LiBH4 in THF solution. The trihydroxo complex [W3Se4(OH)3(dmpe)3](PF6), [2](PF6), was obtained by reacting [W3Se4Br3(dmpe)3](PF6) with NaOH in MeCN–H2O solution. The complexes [1](PF6) and [2](PF6) were converted to their BPh4− salts by treatment with NaBPh4. Recrystallisation of [1](BPh4) in the presence of traces of water affords the mixed dihydride hydroxo complex [W3Se4H2(OH)(dmpe)3](BPh4). The crystal structures of [1](BPh4), [2](BPh4) and [W3Se4H2(OH)(dmpe)3](BPh4) have been resolved. Although the [1]+ trihydride does not react with an excess of halide s…

Inorganic ChemistryCrystallographyReaction rate constantChemistryKineticsCluster (physics)HalideSingle stepCrystal structureFirst orderIonDalton Trans.
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Geometric Isomerism in Pentacoordinate Cu2+ Complexes: Equilibrium, Kinetic, and Density Functional Theory Studies Reveal the Existence of Equilibriu…

2009

A ligand (L1) (bis(aminoethyl)[2-(4-quinolylmethyl)aminoethyl]amine) containing a 4-quinolylmethyl group attached to one of the terminal amino groups of tris(2-aminoethyl)amine (tren) has been prepared, and its protonation constants and stability constants for the formation of Cu(2+) complexes have been determined. Kinetic studies on the formation of Cu(2+) complexes in slightly acidic solutions and on the acid-promoted complex decomposition strongly suggest that the Cu(2+)-L1 complex exists in solution as a mixture of two species, one of them showing a trigonal bipyramidal (tbp) coordination environment with an absorption maximum at 890 nm in the electronic spectrum, and the other one bein…

Models MolecularMagnetic Resonance SpectroscopyCations DivalentMolecular ConformationProtonationLigandsInorganic ChemistryIsomerismComputational chemistryMoleculePhysical and Theoretical ChemistryMolecular StructureChemistryLigandHydrolysisNuclear magnetic resonance spectroscopyHydrogen-Ion ConcentrationSquare pyramidal molecular geometryKineticsTrigonal bipyramidal molecular geometryCrystallographySpectrophotometryDensity functional theoryProtonsAcidsCopperCis–trans isomerismInorganic Chemistry
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Stability and kinetics of the acid-promoted decomposition of Cu(II) complexes with hexaazacyclophanes: kinetic studies as a probe to detect changes i…

2004

The synthesis, protonation and Cu(II) coordination features of the novel azacyclophane type receptors 2,6,10,13,17,21-hexaza[22]-(2,6)-pyridinophane (L2), 2,6,9,12,15,19-hexaza[20]-(2,6)-pyridinophane (L5) and 2,6,9,12,15,19-hexaza[20]metacyclophane (L6) are presented. The protonation and Cu(II) constants are analysed and compared with the previously reported open-chain polyamines 4,8,11,15-tetrazaoctadecane-1,18-diamine (L1) and 4,7,10,13-tetraazahexadecane-1,16-diamine (L4) and of the cyclophane 2,6,10,13,17,21-hexaaza[22]paracyclophane (L3). All the systems form mono- and dinuclear complexes whose stability and pH range of existence depend on the type of hydrocarbon chains and molecular …

Inorganic ChemistryCrystallographychemistry.chemical_compoundchemistryStereochemistryLigandMetal ions in aqueous solutionKineticsPyridineProtonationDecompositionCyclophaneIonDalton transactions (Cambridge, England : 2003)
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CCDC 1559249: Experimental Crystal Structure Determination

2017

Related Article: Aida Nebot-Guinot, Andrea Liberato, M. Angeles Máñez, M. Paz Clares, Antonio Doménech, Javier Pitarch-Jarque, Alvaro Martínez-Camarena, Manuel G. Basallote, Enrique García-España|2018|Inorg.Chim.Acta|472|139|doi:10.1016/j.ica.2017.08.044

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters39-dimethyl-6-{2-[methyl(pyridinium-3-ylmethyl)ammonio]ethyl}-615-diaza-39-diazoniabicyclo[9.3.1]pentadeca-1(15)1113-triene tetrakis(perchlorate) hydrateExperimental 3D Coordinates
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CCDC 1009322: Experimental Crystal Structure Determination

2015

Related Article: Laura Acosta-Rueda, Estefanía Delgado-Pinar, Javier Pitarch-Jarque, Alexis Rodríguez, Salvador Blasco, Jorge González, Manuel G. Basallote, Enrique García-España|2015|Dalton Trans.|44|8255|doi:10.1039/C5DT00408J

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters620-Dimethyl-2930-diaza-369172023-hexaazoniatricyclo[23.3.1.11115]triaconta-1(29)11(30)12142527-hexaene hexachloride hexahydrateExperimental 3D Coordinates
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CCDC 1559236: Experimental Crystal Structure Determination

2017

Related Article: Aida Nebot-Guinot, Andrea Liberato, M. Angeles Máñez, M. Paz Clares, Antonio Doménech, Javier Pitarch-Jarque, Alvaro Martínez-Camarena, Manuel G. Basallote, Enrique García-España|2018|Inorg.Chim.Acta|472|139|doi:10.1016/j.ica.2017.08.044

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates(mu-2-[39-dimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-trien-6-yl]-N-methyl-N-[(pyridin-3-yl)methyl]ethan-1-amine)-(mu-2-[39-dimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-trien-6-yl]-N-methyl-N-[(pyridin-3-yl)methyl]ethan-1-aminium)-di-copper(ii) pentakis(perchlorate) monohydrate
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CCDC 1521794: Experimental Crystal Structure Determination

2017

Related Article: M. Paz Clares, Laura Acosta-Rueda, Carmen E. Castillo, Salvador Blasco, Hermas R. Jiménez, Enrique García-España, and Manuel G. Basallote|2017|Inorg.Chem.|56|4400|doi:10.1021/acs.inorgchem.6b03070

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(1-(pyridin-2-yl)-N-(2-(36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-trien-6-yl)ethyl)methanimine)-iron diperchlorateExperimental 3D Coordinates
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CCDC 1009323: Experimental Crystal Structure Determination

2015

Related Article: Laura Acosta-Rueda, Estefanía Delgado-Pinar, Javier Pitarch-Jarque, Alexis Rodríguez, Salvador Blasco, Jorge González, Manuel G. Basallote, Enrique García-España|2015|Dalton Trans.|44|8255|doi:10.1039/C5DT00408J

Space GroupCrystallographyCrystal System(mu2-620-Dimethyl-3691720232930-octaazatricyclo[23.3.1.11115]triaconta-1(29)11(30)12142527-hexaene)-dichloro-di-copper(ii) bis(trifluoromethanesulfonate)Crystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1009325: Experimental Crystal Structure Determination

2015

Related Article: Laura Acosta-Rueda, Estefanía Delgado-Pinar, Javier Pitarch-Jarque, Alexis Rodríguez, Salvador Blasco, Jorge González, Manuel G. Basallote, Enrique García-España|2015|Dalton Trans.|44|8255|doi:10.1039/C5DT00408J

Space GroupCrystallography(620-dimethyl-3691720232930-octaazatricyclo[23.3.1.11115]triaconta-1(29)11(30)12142527-hexaene)-copper(ii) diperchlorateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1827335: Experimental Crystal Structure Determination

2018

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chloro-[6-methyl-39-bis(propan-2-yl)-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene]-copper(ii) perchlorateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters[13-bromo-369-trimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene]-bis(trifluoromethanesulfonato)-iron(ii)Experimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal Structure[methyl 369-trimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene-13-carboxylate]-bis(trifluoromethanesulfonato)-iron(ii)Cell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersaqua-[6-methyl-39-bis(propan-2-yl)-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene]-copper(ii) bis(perchlorate) monohydrateExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinatesbis(trifluoromethanesulfonato)-(369-trimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene)-iron(ii)
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bis(trifluoromethanesulfonato)-[369-trimethyl-13-(trifluoromethyl)-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene]-iron(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1446018: Experimental Crystal Structure Determination

2016

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Space GroupCrystallographyCrystal System(N-(hydroxy)-22-dimethylpropanamidato)-(369-trimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene)-iron(iii) diperchlorateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1009324: Experimental Crystal Structure Determination

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(mu2-Hydroxo)-(mu2-620-dimethyl-3691720232930-octaazatricyclo[23.3.1.11115]triaconta-1(29)11(30)12142527-hexaene)-di-copper(ii) triperchlorate dihydrateExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(N-((Pyridin-2-yl)methyl)-2-(36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-trien-6-yl)ethanamine)-copper(ii) diperchlorateExperimental 3D Coordinates
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6-methyl-39-bis(propan-2-yl)-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-trien-6-ium perchlorate hemihydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal Structure[13-chloro-369-trimethyl-36915-tetraazabicyclo[9.3.1]pentadeca-1(15)1113-triene]-bis(trifluoromethanesulfonato)-iron(ii)Cell ParametersExperimental 3D Coordinates
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