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Sebastián Martínez Fernando Igoa Ignacio Carrera Gustavo Seoane Nicolás Veiga Andrea S. S. De Camargo 《Journal of Coordination Chemistry》2018,71(6):874-889
AbstractA new mononuclear complex of zinc(II), [Zn(HL)2]?2DMF (H2L = (E)-N′-((E)-(hydroxyimino)butan-2-ylidene)salicyloylhydrazide, DMF = N,N-dimethylformamide), was prepared and characterized. Single-crystal X-ray crystallography revealed a six-coordinate zinc(II) surrounded by nitrogen of the oxime function and oxygen and distal nitrogens of the acylhydrazone group. This entity also exists in solution as demonstrated by 1H-NMR and potentiometric titrations. The computational analysis showed that the molecular orbitals involved in the main electronic transitions of the complex species in solution are centered on the ligand with negligible contribution of the metal ion. The photophysical properties of the complex were evaluated in solution and in the solid state. Luminescence studies showed that the solid has a strong emission at 550 nm with a large Stokes shift with respect to absorption. The solid state fluorescence emission is ascribed to ligand-centered and/or ligand-to-ligand charge transfer transitions, following the DFT results in solution. A comparison with a previously reported mononuclear [Zn(HL)2] allowed the investigation of the influence of DMF molecules in the structural packing and the luminescence properties. 相似文献
64.
Gonzalo Cerruela García Nicolás García-Pedrajas 《Journal of computer-aided molecular design》2018,32(11):1273-1294
Feature selection is commonly used as a preprocessing step to machine learning for improving learning performance, lowering computational complexity and facilitating model interpretation. This paper proposes the application of boosting feature selection to improve the classification performance of standard feature selection algorithms evaluated for the prediction of P-gp inhibitors and substrates. Two well-known classification algorithms, decision trees and support vector machines, were used to classify the chemical compounds. The experimental results showed better performance for boosting feature selection with respect to the standard feature selection algorithms while maintaining the capability for feature reduction. 相似文献
65.
Juan Antonio González Ismael Mozo Isaías García de la Fuente José Carlos Cobos Nicolás Riesco 《The Journal of chemical thermodynamics》2008,40(10):1495-1508
Densities, ρ, and speeds of sound, u, of systems formed by 1-heptanol, or 1-octanol, or 1-decanol and dibutylether have been measured at a temperature of (293.15, 298.15, and 303.15) K and atmospheric pressure using a vibrating tube densimeter and sound analyser Anton Paar model DSA-5000. The ρ and u values were used to calculate excess molar volumes, VE, and deviations from the ideal behaviour of the thermal expansion coefficient, Δαp and of the isentropic compressibilities, ΔκS. The available database on molar excess enthalpies, HE, and VE for (1-alkanol + linear monoether) systems was used to investigate interactional and structural effects in such mixtures. The enthalpy of the OH?O bonds is lower for methanol solutions, and for the remainder systems, it is practically independent of the mixture compounds. The VE variation with the chain length of the 1-alkanol points out the existence of structural effects for systems including longer 1-alkanols. The ERAS model is applied to the studied mixtures. ERAS represents quite accurately HE and VE data using parameters which consistently depend on the molecular structure. 相似文献
66.
Ivan Zuliani Andrea Fattori Rossella Svigelj Nicolò Dossi Cristian Grazioli Gino Bontempelli Rosanna Toniolo 《Electroanalysis》2023,35(2):e202200150
A convenient assembly recently proposed for screen printed gold electrodes (SPEs) suitable for measurements in gaseous samples is here tested for the analysis of the ethanol content in alcoholic drinks. This assembly involves the use of a circular crown of filter paper, soaked in the room temperature ionic liquid (RTIL) 1-butyl-3-methylimidazolium hydrogen sulfate, which is simply placed upon a disposable screen printed cell, so as to contact the outer edge of the gold disc working electrode, as well as peripheral counter and reference electrodes. The electrical contact between the paper crown soaked in RTIL and the SPE electrode is assured by a gasket and all components are installed in a polylactic acid holder. This assembly provides a portable and disposable electrochemical platform, assembled by the easy immobilization onto a porous and inexpensive supporting material such as paper of a RTIL characterized by profitable electrical conductivity and negligible vapor pressure. The electroanalytical performance of this device was assayed for the flow injection analysis of the ethanol concentration in some real samples of wine and beer and the results obtained are compared with the alcoholic degree reported in the relevant bottle-labels, thus highlighting a substantially satisfactory agreement. Repeatable sharp peaks (RSD=6–8 %) were detected for ethanol over a wide linear range (1–20 % v/v in water) and a detection and quantitation limit of 0.55 % v/v and 1.60 % v/v were inferred for a signal-to-noise ratio of 3 and 10, respectively. 相似文献
67.
Lingpu Zhang Nicolás Montesdeoca Dr. Johannes Karges Prof. Dr. Haihua Xiao 《Angewandte Chemie (International ed. in English)》2023,62(21):e202300662
Cancer is one of the deadliest diseases worldwide. Recent statistics have shown that metastases and tumor relapse are the leading causes of cancer-associated deaths. While traditional treatments are able to efficiently remove the primary tumor, secondary tumors remain poorly accessible. Capitalizing on this there is an urgent need for novel treatment modalities. Among the most promising approaches, increasing research interest has been devoted to immunogenic cell death inducing agents that are able to trigger localized cell death of the cancer cells as well as induce an immune response inside the whole organism. Preliminary studies have shown that immunogenic cell death inducing compounds could be able to overcome metastatic and relapsing tumors. Herein, the application of metal complexes as immunogenic cell death inducing compounds is systematically reviewed. 相似文献
68.
Ganghao Liang Dr. Tumpa Sadhukhan Dr. Samya Banerjee Dongsheng Tang Hanchen Zhang Minhui Cui Nicolás Montesdeoca Dr. Johannes Karges Prof. Dr. Haihua Xiao 《Angewandte Chemie (International ed. in English)》2023,62(22):e202301074
The development of PtIV prodrugs that are reduced into the therapeutically active PtII species within the tumor microenvironment has received much research interest. In order to provide spatial and temporal control over the treatment, there is a high demand for the development of compounds that could be selectively activated upon irradiation. Despite recent progress, the majority of PtIV complexes are excited with ultraviolet or blue light, limiting the use of such compounds to superficial application. To overcome this limitation, herein, the first example of PtIV prodrug nanoparticles that could be reduced with deeply penetrating ultrasound radiation is reported, enabling the treatment of deep-seated or large tumors. The nanoparticles were found to selectively accumulate inside a mouse colon carcinoma tumor upon intravenous injection and were able to eradicate the tumor upon exposure to ultrasound radiation. 相似文献
69.
Maite Nößler René Jäger David Hunger Dr. Marc Reimann Tobias Bens Dr. Nicolás I. Neuman Dr. Arijit Singha Hazari Prof. Dr. Martin Kaupp Prof. Dr. Joris van Slageren Prof. Dr. Biprajit Sarkar 《欧洲无机化学杂志》2023,26(19):e202300091
Due to their ability to form stable molecular complexes that have tailor-made properties, terpyridine ligands are of great interest in chemistry and material science. In this regard, we prepared two terpyridine ligands with two different fluorinated phenyl rings on the backbone. The corresponding CoII and FeII complexes were synthesized and characterized by single-crystal X-ray structural analysis, electrochemistry and temperature-dependent SQUID magnetometry. Single crystal X-ray diffraction analyses at 100 K of these complexes revealed Co−N and Fe−N bond lengths that are typical of low spin CoII and FeII centers. The metal centers are coordinated in an octahedral fashion and the fluorinated phenyl rings on the backbone are twisted out of the plane of the terpyridine unit. The complexes were investigated with cyclic voltammetry and UV/Vis-NIR spectroelectrochemistry. All complexes show a reversible oxidation and several reduction processes. Temperature dependent SQUID magnetometry revealed a gradual thermal SCO behavior in two of the complexes, while EPR spectroscopy provided further insights on the electronic structure of the metal complexes, as well as site of reduction. 相似文献
70.
Design and performance of BOREAS,the beamline for resonant X‐ray absorption and scattering experiments at the ALBA synchrotron light source
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Alessandro Barla Josep Nicolás Daniele Cocco Secundino Manuel Valvidares Javier Herrero-Martín Pierluigi Gargiani Jairo Moldes Claude Ruget Eric Pellegrin Salvador Ferrer 《Journal of synchrotron radiation》2016,23(6):1507-1517
The optical design of the BOREAS beamline operating at the ALBA synchrotron radiation facility is described. BOREAS is dedicated to resonant X‐ray absorption and scattering experiments using soft X‐rays, in an unusually extended photon energy range from 80 to above 4000 eV, and with full polarization control. Its optical scheme includes a fixed‐included‐angle, variable‐line‐spacing grating monochromator and a pair of refocusing mirrors, equipped with benders, in a Kirkpatrick–Baez arrangement. It is equipped with two end‐stations, one for X‐ray magnetic circular dichroism and the other for resonant magnetic scattering. The commissioning results show that the expected beamline performance is achieved both in terms of energy resolution and of photon flux at the sample position. 相似文献