The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside g... more The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition patterns, three novel Cu(II) complexes, involving acyclovir (acv) and the ligand receptor N-(2-hydroxyethyl)ethylenediamine (hen), have been synthesized and thoroughly characterized. The three novel compounds introduce none, one or two acyclovir molecules, respectively. Molecular recognition has been evaluated using single crystal X-ray diffraction. Furthermore, theoretical calculations and other physical methods such as thermogravimetric analysis, infrared and UV-Vis spectroscopy, electron paramagnetic resonance and magnetic measurements have been used. Theoretical calculations are in line with experimental results, supporting the relevance of the [metal-N7(acv) + H-bond] molecular recognition pattern. It was also shown that (hen)O-H group is used as preferred...
We report the synthesis and X-ray solid-state structure of two eucalyptol derivatives. Both compo... more We report the synthesis and X-ray solid-state structure of two eucalyptol derivatives. Both compounds form self-assembled dimers establishing C–H⋯O hydrogen bonds and H⋯H bonding interactions.
Based on experimental and computational data, a complex network of intermolecular interactions ha... more Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.
Transition metal M(ii) (M = Mn, Fe, Cu, Zn, Cd) nitroprussides with 1-methyl-imidazole were prepa... more Transition metal M(ii) (M = Mn, Fe, Cu, Zn, Cd) nitroprussides with 1-methyl-imidazole were prepared and characterized by spectroscopic techniques, thermal analysis, and powder (Fe complex) and single-crystal XRD.
This manuscript reports novel ‘main-part’ isostructuralism in two new metal complexes with 1-meth... more This manuscript reports novel ‘main-part’ isostructuralism in two new metal complexes with 1-methylimidazole: crystal structures, energy calculations and magnetic properties.
This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals wit... more This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in ea...
The structure-directing role of a variety of noncovalent interactions in the solid state of pyraz... more The structure-directing role of a variety of noncovalent interactions in the solid state of pyrazolyl-thiazole derivatives has been analyzed energetically using DFT calculations and by means of Hirshfeld surface analysis.
M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co‐ligand, [M(SDZ)2(Im)2] (M... more M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co‐ligand, [M(SDZ)2(Im)2] (M=Co, Ni, Cu and Zn), have been synthesized and characterized. The crystal structure of Co(II) complex (1) is reported, and a similar structure for the other three complexes is inferred by elemental analysis, IR and electronic spectra. The Co(II) complex is stabilized by intermolecular N–H⋅⋅⋅N, N–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds, as well as C–H⋅⋅⋅π interactions. An investigation of those structural motifs via Hirshfeld surface analysis has been performed. Energy framework calculations have been carried out to analyze and visualize the 3D topology of the crystal assembly, indicating that the electrostatic energy is dominant over the dispersion one in the most energetic dimer (Motif 1), unlike two related cobalt‐sulfadiazine complexes with other co‐ligands where the dispersion component is more relevant. Further, the relative strength of the bifurcated N–H⋅⋅⋅N/O hydrogen bonds has been anal...
A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-tr... more A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-trifluoromethyl-1,2,3,4-tetrahydro-5H-1,4-diazepin-5-ylidene)cyclohexa-2,4-dien-1-one (HDZP) ligand. These complexes were characterised by elemental, spectroscopic (IR and UV-vis), and thermal analysis. The crystal structure of Cu-DZP was solved by X-ray diffraction methods. The complex crystallises in the monoclinic P21/c space group, with two molecules per unit cell. The crystal lattice is stabilised by different intra and intermolecular interactions. Hirshfeld surface analysis was employed to obtain additional information about interactions that are responsible for the crystal packing. Quantitative examination of the fingerprint plots indicated the dominant contribution of H⋯H and H⋯X (X=O, F) interactions in the crystal packing. In addition, C–H⋯chelate ring (CR) and C–H⋯π interactions are described in detail and evaluated using DFT calculations. The antibacterial properties and the me...
A combined experimental and theoretical study and cytotoxicity assays of diethylaminophenyl-based... more A combined experimental and theoretical study and cytotoxicity assays of diethylaminophenyl-based Schiff base Cu(ii) and VO(iv) complexes are reported. The Cu(ii) complex shows interesting chelate ring⋯π interactions in the crystal structure.
In this study, we report the synthesis, structural and magnetic properties of coordination polyme... more In this study, we report the synthesis, structural and magnetic properties of coordination polymers based on transition metal nitroprussides and 2-methylimidazole as ligands.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2017
The Schiff base of the title has been synthesized and its crystal structure determined by single-... more The Schiff base of the title has been synthesized and its crystal structure determined by single-crystal X-ray diffraction. The compound was characterized by IR, Raman, (1)H NMR, (13)C NMR and electronic absorption spectra. DFT calculations provide the quantum chemical basis for the observed molecular conformation. A study of intermolecular interactions of the title compound is compared with seven other closely related structures and reveals that molecules in most of the compounds are linked by a cooperative effect of strong and weak hydrogen bonds, CH(…)π, and π(…)π stacking interactions, and also lp(…)π contacts. Lattice energy calculations indicate that the dispersion component is the major contribution, with the coulombic term playing a significant role in the total energy. Interaction energies for molecular pairs involving NH···N bonds indicate a dominant contribution to packing stabilization coming from coulomb component. Hirshfeld surfaces and 2D-fingerprint plots allowed us ...
Jornadas Internacionales De Investigacion En Construccion Hitos Estructurales De La Arquitectura Y La Ingenieria Jornadas Internacionales De Investigacion En Construccion Hitos Estructurales De La Arquitectura Y La Ingenieria 17 11 2011 18 11 2011 Madrid Spain, 2011
The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside g... more The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition patterns, three novel Cu(II) complexes, involving acyclovir (acv) and the ligand receptor N-(2-hydroxyethyl)ethylenediamine (hen), have been synthesized and thoroughly characterized. The three novel compounds introduce none, one or two acyclovir molecules, respectively. Molecular recognition has been evaluated using single crystal X-ray diffraction. Furthermore, theoretical calculations and other physical methods such as thermogravimetric analysis, infrared and UV-Vis spectroscopy, electron paramagnetic resonance and magnetic measurements have been used. Theoretical calculations are in line with experimental results, supporting the relevance of the [metal-N7(acv) + H-bond] molecular recognition pattern. It was also shown that (hen)O-H group is used as preferred...
We report the synthesis and X-ray solid-state structure of two eucalyptol derivatives. Both compo... more We report the synthesis and X-ray solid-state structure of two eucalyptol derivatives. Both compounds form self-assembled dimers establishing C–H⋯O hydrogen bonds and H⋯H bonding interactions.
Based on experimental and computational data, a complex network of intermolecular interactions ha... more Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.
Transition metal M(ii) (M = Mn, Fe, Cu, Zn, Cd) nitroprussides with 1-methyl-imidazole were prepa... more Transition metal M(ii) (M = Mn, Fe, Cu, Zn, Cd) nitroprussides with 1-methyl-imidazole were prepared and characterized by spectroscopic techniques, thermal analysis, and powder (Fe complex) and single-crystal XRD.
This manuscript reports novel ‘main-part’ isostructuralism in two new metal complexes with 1-meth... more This manuscript reports novel ‘main-part’ isostructuralism in two new metal complexes with 1-methylimidazole: crystal structures, energy calculations and magnetic properties.
This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals wit... more This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in ea...
The structure-directing role of a variety of noncovalent interactions in the solid state of pyraz... more The structure-directing role of a variety of noncovalent interactions in the solid state of pyrazolyl-thiazole derivatives has been analyzed energetically using DFT calculations and by means of Hirshfeld surface analysis.
M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co‐ligand, [M(SDZ)2(Im)2] (M... more M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co‐ligand, [M(SDZ)2(Im)2] (M=Co, Ni, Cu and Zn), have been synthesized and characterized. The crystal structure of Co(II) complex (1) is reported, and a similar structure for the other three complexes is inferred by elemental analysis, IR and electronic spectra. The Co(II) complex is stabilized by intermolecular N–H⋅⋅⋅N, N–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds, as well as C–H⋅⋅⋅π interactions. An investigation of those structural motifs via Hirshfeld surface analysis has been performed. Energy framework calculations have been carried out to analyze and visualize the 3D topology of the crystal assembly, indicating that the electrostatic energy is dominant over the dispersion one in the most energetic dimer (Motif 1), unlike two related cobalt‐sulfadiazine complexes with other co‐ligands where the dispersion component is more relevant. Further, the relative strength of the bifurcated N–H⋅⋅⋅N/O hydrogen bonds has been anal...
A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-tr... more A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-trifluoromethyl-1,2,3,4-tetrahydro-5H-1,4-diazepin-5-ylidene)cyclohexa-2,4-dien-1-one (HDZP) ligand. These complexes were characterised by elemental, spectroscopic (IR and UV-vis), and thermal analysis. The crystal structure of Cu-DZP was solved by X-ray diffraction methods. The complex crystallises in the monoclinic P21/c space group, with two molecules per unit cell. The crystal lattice is stabilised by different intra and intermolecular interactions. Hirshfeld surface analysis was employed to obtain additional information about interactions that are responsible for the crystal packing. Quantitative examination of the fingerprint plots indicated the dominant contribution of H⋯H and H⋯X (X=O, F) interactions in the crystal packing. In addition, C–H⋯chelate ring (CR) and C–H⋯π interactions are described in detail and evaluated using DFT calculations. The antibacterial properties and the me...
A combined experimental and theoretical study and cytotoxicity assays of diethylaminophenyl-based... more A combined experimental and theoretical study and cytotoxicity assays of diethylaminophenyl-based Schiff base Cu(ii) and VO(iv) complexes are reported. The Cu(ii) complex shows interesting chelate ring⋯π interactions in the crystal structure.
In this study, we report the synthesis, structural and magnetic properties of coordination polyme... more In this study, we report the synthesis, structural and magnetic properties of coordination polymers based on transition metal nitroprussides and 2-methylimidazole as ligands.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2017
The Schiff base of the title has been synthesized and its crystal structure determined by single-... more The Schiff base of the title has been synthesized and its crystal structure determined by single-crystal X-ray diffraction. The compound was characterized by IR, Raman, (1)H NMR, (13)C NMR and electronic absorption spectra. DFT calculations provide the quantum chemical basis for the observed molecular conformation. A study of intermolecular interactions of the title compound is compared with seven other closely related structures and reveals that molecules in most of the compounds are linked by a cooperative effect of strong and weak hydrogen bonds, CH(…)π, and π(…)π stacking interactions, and also lp(…)π contacts. Lattice energy calculations indicate that the dispersion component is the major contribution, with the coulombic term playing a significant role in the total energy. Interaction energies for molecular pairs involving NH···N bonds indicate a dominant contribution to packing stabilization coming from coulomb component. Hirshfeld surfaces and 2D-fingerprint plots allowed us ...
Jornadas Internacionales De Investigacion En Construccion Hitos Estructurales De La Arquitectura Y La Ingenieria Jornadas Internacionales De Investigacion En Construccion Hitos Estructurales De La Arquitectura Y La Ingenieria 17 11 2011 18 11 2011 Madrid Spain, 2011
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