Vibrational spectra of tris(maltolato)gallium(III): a new interesting antitumoral agent

The FTIR and FT-Raman spectra of the gallium(III) complex of 3-hydroxy-2-methyl-4-pyrone (maltol), tris(maltolato)gallium(III), a new very promising antitumoral drug, were recorded and briefly discussed by comparison with the spectra of uncoordinated maltol and with some related species.Colegio de Farmacéuticos de la Provincia de Buenos Aire

Two new supramolecular assemblies obtained by reaction between saccharin and long-chain diamines

The crystal structures of heptamethylenediammonium bis(saccharinate) monohydrate, [H3N-(CH2)7-NH3J(sac) 2-H2O(1) and octamethylenediammonium bis(saccharinate) hemihydrate, [H3N-(CH2)8-NH3J(sac) 2-0.5H2O(2), were determined by single-crystal X-ray diffraction methods. Compound 1 crystallizes in the triclinic space group PI with 2 molecules per unit cell, and 2 in the mono-clinic space group P2 1/a with Z = 4. The saccharinate moiety is planar in both compounds presenting bonding characteristics comparable to those found in other saccharinate salts. The ionic crystals are fürther stabilized by an extensive H-bonding network, which links the anions and cations into an infinite three-dimensional supramolecular assembly. The FTIR spectra of the adducts are briefly discussed in comparison with those of the constituent molecules.Facultad de Ciencias ExactasCentro de Química Inorgánic

Two new supramolecular assemblies obtained by reaction between saccharin and long-chain diamines

The crystal structures of heptamethylenediammonium bis(saccharinate) monohydrate, [H3N-(CH2)7-NH3J(sac) 2-H2O(1) and octamethylenediammonium bis(saccharinate) hemihydrate, [H3N-(CH2)8-NH3J(sac) 2-0.5H2O(2), were determined by single-crystal X-ray diffraction methods. Compound 1 crystallizes in the triclinic space group PI with 2 molecules per unit cell, and 2 in the mono-clinic space group P2 1/a with Z = 4. The saccharinate moiety is planar in both compounds presenting bonding characteristics comparable to those found in other saccharinate salts. The ionic crystals are fürther stabilized by an extensive H-bonding network, which links the anions and cations into an infinite three-dimensional supramolecular assembly. The FTIR spectra of the adducts are briefly discussed in comparison with those of the constituent molecules.Facultad de Ciencias ExactasCentro de Química Inorgánic

Two new supramolecular assemblies obtained by reaction between saccharin and long-chain diamines

The crystal structures of heptamethylenediammonium bis(saccharinate) monohydrate, [H3N-(CH2)7-NH3J(sac) 2-H2O(1) and octamethylenediammonium bis(saccharinate) hemihydrate, [H3N-(CH2)8-NH3J(sac) 2-0.5H2O(2), were determined by single-crystal X-ray diffraction methods. Compound 1 crystallizes in the triclinic space group PI with 2 molecules per unit cell, and 2 in the mono-clinic space group P2 1/a with Z = 4. The saccharinate moiety is planar in both compounds presenting bonding characteristics comparable to those found in other saccharinate salts. The ionic crystals are fürther stabilized by an extensive H-bonding network, which links the anions and cations into an infinite three-dimensional supramolecular assembly. The FTIR spectra of the adducts are briefly discussed in comparison with those of the constituent molecules.Facultad de Ciencias ExactasCentro de Química Inorgánic

A novel oxidovanadium(V) compound with an isonicotinohydrazide ligand: A combined experimental and theoretical study and cytotoxity against K562 cells

The interaction of oxidovanadium(V) with INHOVA (the condensation product of isoniazid and o-vanillin) lead to the formation of the ester-like complex [VO(INHOVA)EtO(OH2)]Cl·H2O (1). Crystals suitable for X-ray diffraction methods were obtained. The complex crystallizes as a dimer in the space group P21/c of the monoclinic system. A detailed analysis, including solid-state vibrational spectroscopy and electronic spectroscopy in DMSO solution, was performed for both INHOVA and complex (1). A complete theoretical study based on DFT was also carried out. The calculations were of valuable assistance in the spectra assignments and interpretation. The electrochemical characterization allows determining the redox behavior of INHOVA and complex (1). Cytotoxicity was assayed against the chronic myelogenous leukemia K562 cell line. The IC50 values obtained denote that both the ligand and complex (1) are good candidates for further studies.Centro de Química Inorgánic

A novel oxidovanadium(V) compound with an isonicotinohydrazide ligand: A combined experimental and theoretical study and cytotoxity against K562 cells

The interaction of oxidovanadium(V) with INHOVA (the condensation product of isoniazid and o-vanillin) lead to the formation of the ester-like complex [VO(INHOVA)EtO(OH2)]Cl·H2O (1). Crystals suitable for X-ray diffraction methods were obtained. The complex crystallizes as a dimer in the space group P21/c of the monoclinic system. A detailed analysis, including solid-state vibrational spectroscopy and electronic spectroscopy in DMSO solution, was performed for both INHOVA and complex (1). A complete theoretical study based on DFT was also carried out. The calculations were of valuable assistance in the spectra assignments and interpretation. The electrochemical characterization allows determining the redox behavior of INHOVA and complex (1). Cytotoxicity was assayed against the chronic myelogenous leukemia K562 cell line. The IC50 values obtained denote that both the ligand and complex (1) are good candidates for further studies.Fil: Gonzalez Baro, Ana Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Ferraresi Curotto, Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Parajón Costa, Beatriz Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Resende, Jackson A. L. C.. Cua/ufmt; . Universidade Federal do Mato Grosso do Sul; BrasilFil: de Paula, Flávia C. S.. Universidade Federal de Minas Gerais; BrasilFil: Pereira Maia, Elene C.. Universidade Federal de Minas Gerais; BrasilFil: Rey, Nicolás A.. Universidade de Sao Paulo; Brasi

Cu(ii) and Zn(ii) complexes with a poly-functional ligand derived from o-vanillin and thiophene. Crystal structure, physicochemical properties, theoretical studies and cytotoxicity assays against human breast cancer cells

The interaction of a poly-functional ligand derived from o-vanillin and 2-thiophenemethylamine (oVATPNH2) with transition metal ions Cu(II) and Zn(II) leads to the formation of stable coordination compounds, namely [Cu(oVATPNH2)2] and [Zn(oVATPNH2)2]. Their crystal structures have been determined by X-ray diffraction methods. Two molecules of the deprotonated ligand acting in a bidentate fashion build a nearly square planar environment around Cu(II) and a distorted tetrahedral coordination arrangement for Zn(II). The complexes were characterized by spectroscopic techniques, including solid state FTIR, Raman, EPR and diffuse reflectance and solution UV-vis and EPR. Their thermal behavior has been analyzed by means of TGA and DTA. DFT theoretical studies, using computational methods based on DFT, were employed to assist the interpretation and assignment of spectroscopic data. Cytotoxicity assays against two human breast cancer cell lines, namely MCF-7 and MDA-MB-231, revealed an enhancement of the effectiveness of the complexes as compared with both the ligand and the free metal ions. The results for the copper compound are promising, as its cytotoxic effect was stronger than the reference metallodrug cisplatin in both cancer cell lines tested.CONICET-CCT-La Plata (PIP 0651 and 0034), ANPCyT (PICT 2016-1574) and UNLP (11/X-473) (Argentina) and also by Consejerı´a de Educacio´n CyL and FFEDER BU076U16, BU022G18 and Ministerio de Economı´a y Competitividad CTQ2016-75023-C2-1-P and CTQ2015-70371- REDT MetDrugs Network (Spai

Synthesis, crystal structure and cytotoxicity assays of a copper(II) nitrate complex with a tridentate ONO acylhydrazone ligand. Spectroscopic and theoretical studies of the complex and its ligand

The new copper complex, [Cu(HL)(OH2)2](NO3), including the tridentate N-acyhydrazone derived from 4-hydroxy-benzohydrazide and 2-hydroxy-3-methoxybenzaldehyde, (H2L), has been synthesized and characterized in the solid state and in solution by spectroscopic (FTIR, Ra, UV–vis, EPR) methods. The results were compared with those obtained for the hydrazone ligand and complemented with computational methods based on DFT. The crystal structure of the complex has been determined by X-ray diffraction. It crystallizes in the triclinic space group with Z = 2. The Cu(II) ion is in a distorted square pyramidal environment, coordinated to a planar HL- anion acting as a tridentate ligand. The 5-fold coordination is completed with two water molecules. It is arranged in the lattice as H-bonded ribbon-like polymers that extends along the [1 2 1] crystal direction. The cytotoxicity of the complex together with that of the H2L ligand and the copper ion were evaluated in vitro against five different human cancer cell lines namely A549 (lung), MG-63 (bone), MCF-7 and MDA-MB-231 (breast) and Jurkat (leukemia). The copper complex inhibits the cell viability in a dose dependent manner with a greater potency than the H2L ligand and the free copper ion displaying even higher antitumor activity than the well-known anticancer metallodrug cisplatin.CONICET (PIP 11220130100651CO and PIP 0034), UNLP (111/X673) and ANPCyT (PICT 2014-2223) of Argentina. Consejería de Educación CyL and FFEDER BU076U16, BU022G18 and Ministerio de Economía y Competitividad CTQ2016-75023-C2-1-P and CTQ2015-70371-REDTMetDrugs Network (Spain

Structure, tautomerism, spectroscopic and DFT study of o-vanillin derived Schiff bases containing thiophene ring

Two Schiff bases derived from o-vanillin (o-HVA), a well-known antioxidant hydroxo aldehyde, have been obtained from condensation with 2-thiophenecarboxilic acid hydrazide (TPNNH) and 2-thiophenemethylamine (TPNH2), respectively. The inclusion of thiophene is based on its significance in the development of effective therapeutic agents. The study of the compounds oVATPNNH and oVATPNH2 includes solid state structural and spectroscopic analysis by single-crystal X-ray diffraction and vibrational spectroscopy (FTIR and Raman). The crystal structure of oVATPNH2 shows a peculiar rotational disorder in the heterocycle. Tautomeric equilibria in solution, which depends on the molecule structure and the nature of the solvent, were analysed by means of 1H and 13C{1H} NMR along with electronic spectroscopy. Tautomerism plays an important role not only in the molecular interactions but also in the behaviour of the Schiff base when acting as a ligand in coordination compounds. Results obtained from DFT calculations were used in the interpretation of the experimental data and in the spectral assignments.CONICET and UNLP, Argentina and by Ministerio de Economía y Competitividad Español (CTQ2014-58812-C2-1-R, CTQ2015-70371-REDT

Spectroscopic characterization of NH4FeP2O7

The mixed cation diphosphate of composition NH4FeP2O7 has been prepared by heating of adequate mixtures of NH4(H2 PO4) and Fe(NO3)3 ⋅9H2O in concentrated phosphoric acid, and characterized by X-ray powder diffractometry. Its infrared and Raman spectra were recorded and briefly analyzed on the basis of the structural peculiarities of the P2O74− anion and the NH4+ cation, which is demonstrated, do not rotate freely in the lattice. Its 57Fe-Mössbauer spectrum shows that the typical high-spin FeIII O6 octahedra present in the compound exhibit almost no distortion.Fil: Baran, Enrique José. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; ArgentinaFil: Parajón Costa, Beatriz S.. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; ArgentinaFil: Mercader, Roberto Carlos. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentin