Suchergebnisse - "Alcívar-León, Christian David"

1

Novel Fluoroquinolones with Possible Antibacterial Activity in Gram-Negative Resistant Pathogens : In Silico Drug Discovery

enthalten in: Molecules (Basel, Switzerland) | 2023

von Coba-Males, M. | Lavecchia, M. | Alcívar-León, C. | +1

2

Nude and Modified Electrospun Nanofibers, Application to Air Purification

enthalten in: Nanomaterials (Basel, Switzerland) | 2023

von Espinoza-Montero, P. | Montero-Jiménez, M. | Rojas-Quishpe, S. | +5

3

The role of non-covalent interactions in some 2-trifluoromethylchromones in the solid stateElectronic supplementary information (ESI) available: Experimental details and spectroscopic characterization of compounds 1-4. A view of the molecular structure of compounds 1-3 showing the atom-numbering scheme with displacement ellipsoids at the 30% probability level (Fig. S1-S3). A view of the hydrogen-bonding interactions (dashed lines) for compounds 5 and 6 (Fig. S4 and S5). Hirshfeld surfaces mapped with electrostatic potential (ESP) showing selected electropositive and electronegative potentials (a.u.) (Fig. S6). A view of the π π stacking and C&z.dbd;O π (dashed lines) interactions showing intercentroid and O Cg1 distances for compound 5 (Fig. S7). A view of the π-π stacking (dashed lines) interactions showing intercentroid distances for compound 6 (Fig. S8). Views of the Hirshfeld surfaces in two orientations for compounds 5 and 6 (Fig. S9). Hirshfeld surfaces mapped with shape index and curvedness for compounds 5 and 6 (Fig. S10). Fingerprint plots of compounds 5 and 6 (Fig. S11). Potential energy curve for the torsional angle around (CC-CCH2R) of 1-4, calculated at the B3LYP/6-311++G(d,p) level of theory (Fig. S12a-d). Infrared and Raman spectra of solid 1-4 at room temperature (Fig. S13a-d). Experimental (full trace, in methanol) and calculated electronic spectra (CPCM/B3LYP/6-311++G(d,p), dashed and full trace) for compounds 1-4 (Fig. S14). Molecular orbitals involved in the electronic transitions of 1-4 (Fig. S15-S18). Comparison of experimental and theoretical chemical shifts of 1-4 for 1H and 13C (Fig. S19). (a) 1H and (b) 13C NMR spectra of 1-4 (Fig. S20-S23). Docking results between compounds and a snake venom PLA2 for compound 1 and 2 (Fig. S24a and b). Selected experimental (X-ray diffraction) and calculated (B3LYP/6-311++g(d,p)) bond lengths [Å], bond angles [°], and torsion angles [°] a of 1-3 (Table S1). Bond lengths [Å] and angles [°] in 1-3 (Tables S2-S4). Atomic coordinates (×104) and equivalent isotropic displacement parameters (Å2 × 103) for 1-3 (Tables S5-S7). Anisotropic displacement parameters for 1-3 (Tables S8-S10). Hydrogen coordinates and isotropic displacement parameters for 1-3 (Tables S11-S13). Lattice energies (kJ mol−1) partitioned into coulombic (Ecoul), polarization (Epol), dispersion (Edisp) and repulsion (Erep) components for 1-3, 5 and 6 (Table S14). Geometrical parameters for the π-stacking moieties involved in the π π interactions for compounds 1-3, 5 and 6 (Å, °) (Table S15). Hirshfeld contact surfaces CXY(%), proportion of chemical type on the molecular surface SX (%) and random contacts RXY(%) of the main intermolecular contacts for compounds 1-3, 5 and 6 (Table S16). Enrichment ratios EXY of the main intermolecular contacts for compounds 1-3, 5 and 6 (Table S17). Experimental and calculated frequencies (cm−1) and tentative fundamental vibration mode assignment of 1-4 (Tables S18-S21). CCDC 1473665-1473667. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7nj00481h

enthalten in: New journal of chemistry | 2017

von Alcívar León, C. | Echeverría, G. | Piro, O. | +5

4

Estudio de nuevos benzopiranos haloalquil sustituidos

Erschienen: [Erscheinungsort nicht ermittelbar], [Verlag nicht ermittelbar], 2016

von Alcívar León, C.

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