Las múltiples vidas del sistema de partidos en Argentina

Varetto, Carlos

doi:10.52550/26jabq

Cited by 52 publications

(51 citation statements)

References 18 publications

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“…Unconstrained structure optimizations of the minima obtained during the scan were then done. Similar relaxed scans for [ 2a , b ] have been taken from our previous work. , Molecular-orbital and spin-density isosurface plots were obtained with the MOLEKEL software package . For [ 1a ] + , seven starting structures with torsional angles taken from [ 2a ] + were used to investigate its potential energy surface (PES).…”

Section: Computational Detailsmentioning

confidence: 51%

Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires

et al. 2018

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The electronic structures of the prototypical bimetallic buta-1,3-diyn-1,4-diylbridged radical cation complexes [{M(dppe)Cp´} 2 (µ-C≡CC≡C)] + (M= Fe, Cp´ = Cp* (1a), Cp (1b); M = Ru, Cp´ = Cp* (2a), Cp (2b)) have been (re-)investigated using a combination of UV-vis-NIR and IR spectroelectrochemistry, and quantum chemical calculations based on both dispersion-corrected global (BLYP35-D3) and local (Lh-SsirPW92-D3) hybrid functionals. Following analysis of new and existing data, including the IR-active ν(C≡C) bands, the iron compounds [1] + are reclassified as valence-trapped (Robin and Day Class II) mixed-valence complexes, in contrast to the ruthenium complexes [2] + , which are delocalized (Robin and Day Class III) systems. All members of the series exist as a thermally populated distribution of conformers in solution, and the overlapping spectroscopic profiles make the accurate extraction of the parameters necessary for the analysis of [1] + and [2] + within the framework of the Marcus-Hush model extremely challenging. Analysis of the spin-density distributions from a range of conformational minima provides an alternative representation of

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Section: Computational Detailsmentioning

confidence: 51%

Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires

et al. 2018

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“…Boltzmann distributions were estimated from the ωB97X energies. The Molekel software package was used for visualization of the results …”

Section: Methodsmentioning

confidence: 99%

Penicisteckins A–F, Isochroman-Derived Atropisomeric Dimers from Penicillium steckii HNNU-5B18

Huang

Liu³

et al. 2021

J. Nat. Prod.

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Penicisteckins A–D (1–4), two pairs of atropodiastereomeric biaryl-type hetero- and homodimeric bis-isochromans with 7,5′- and 7,7′-linkages and a pair of atropodiastereomeric 2-(isochroman-5-yl)-1,4-benzoquinone derivatives [penicisteckins E (5) and F (6)], were isolated from the Penicillium steckii HNNU-5B18. Their structures including the absolute configuration were determined by extensive spectroscopic and single-crystal X-ray diffraction analysis and TDDFT-ECD calculations. Both the bis-isochromans and the isochroman/1,4-benzoquinone conjugates represent novel biaryl scaffolds containing both central and axial chirality elements. The monomer anserinone B (8) exhibited potent antibacterial activities against Staphylococcus aureus ATCC 29213 and methicillin-resistant Staphylococcus aureus with minimal inhibition concentration values ranging from 2 to 8 μg mL–1. Plausible biosynthetic pathways of 1–6 are proposed, which suggest how the absolute configurations of the isolates were established during the biosynthetic scheme.

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“…Boltzmann distributions were estimated from the ωB97X energies. The MOLEKEL program was used for visualization of the results …”

Section: Methodsmentioning

confidence: 99%

Oxidized Juncuenin B Analogues with Increased Antiproliferative Activity on Human Adherent Cell Lines: Semisynthesis and Biological Evaluation

et al. 2020

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Phenanthrenes have become the subject of intensive research during the past decades because of their structural diversity and wide range of pharmacological activities. Earlier studies demonstrated that semisynthetic derivatization of these natural compounds could result in more active agents, and oxidative transformations are particularly promising in this regard. In our work, a natural phenanthrene, juncuenin B, was transformed by hypervalent iodine(III) reagents using a diversity-oriented approach. Eleven racemic semisynthetic compounds were produced, the majority containing an alkyl substituted p -quinol ring. Purification of the compounds was carried out by chromatographic techniques, and their structures were elucidated by 1D and 2D NMR spectroscopic methods. Stereoisomers of the bioactive derivatives were separated by chiral-phase HPLC and the absolute configurations of the active compounds, 2,6-dioxo-1,8a-dimethoxy-1,7-dimethyl-8-vinyl-9,10-dihydrophenanthrenes ( 1a – d ), and 8a-ethoxy-1,7-dimethyl-6-oxo-8-vinyl-9,10-dihydrophenanthrene-2-ols ( 7a , b ) were determined by ECD measurements and TDDFT-ECD calculations. The antiproliferative activities of the compounds were tested on different (MCF-7, T47D, HeLa, SiHa, C33A, A2780) human gynecological cancer cell lines. Compounds 1a – d , 4a , 6a , and 7a possessed higher activity than juncuenin B on several tumor cell lines. The structure–activity relationship studies suggested that the p -quinol (2,5-cyclohexadien-4-hydroxy-1-one) moiety has a considerable effect on the antiproliferative properties, and substantial differences could be identified in the activities of the stereoisomers.

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Las múltiples vidas del sistema de partidos en Argentina

Cited by 52 publications

References 18 publications

Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires

Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires

Penicisteckins A–F, Isochroman-Derived Atropisomeric Dimers from Penicillium steckii HNNU-5B18

Oxidized Juncuenin B Analogues with Increased Antiproliferative Activity on Human Adherent Cell Lines: Semisynthesis and Biological Evaluation

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