Visualitzant QFA_Articles per títol
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Chemical structure and reactivity by means of quantum chemical topology analysis
Elsevier (2015-02)Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even ... -
Chemoselective Hydrogenation of Nitroarenes Catalyzed by Molybdenum Sulphide Clusters
Wiley (2017-03-20)Herein, we describe an atom efficient and general protocol for the chemoselective hydrogenation of nitroarenes to anilines catalyzed by well-defined diimino and diamino cubane-type Mo3S4 clusters. The novel diimino ... -
Chemoselective Transfer Hydrogenation to Nitroarenes Mediated by Cubane-Type Mo3S4 Cluster Catalysts
Wiley (2012-07)Chemoselective cubes: Cubane-type [Mo3S4X 3(dmpe)3]+ clusters (dmpe=1,2-(bis) dimethylphosphinoethane), in combination with an azeotropic 5:2 mixture of HCOOH and NEt3 as the reducing agent, act as selective cluster catalysts ... -
Chiral [Mo3S4H3(diphosphine)3]+ hydrido clusters and study of the effect of the metal atom on the kinetics of proton transfer to the coordinated hydride: Mo vs W
American Chemical Society (2010)The molybdenum(IV) cluster hydrides of formula [Mo3S4H3(diphosphine)3]+ with diphosphine = 1,2-(bis)dimethylphosphinoethane (dmpe) or (+)-1,2-bis-(2R,5R)-2,5-(dimethylphospholan-1-yl)ethane ((R,R)-Me-BPE) have been isolated ... -
Chloride-Induced Thickness Control in CdSe Nanoplatelets
ACS Publications (2018)Current colloidal synthesis methods for CdSe nanoplatelets (NPLs) routinely yield samples that emit, in discrete steps, from 460 to 550 nm. A significant challenge lies with obtaining thicker NPLs, to further widen the ... -
Chromatographic Efficiency in Micellar Liquid Chromatography: Should it Be Still a Topic of Concern?
Taylor & Francis (2013)Micellar liquid chromatography (MLC) was first proposed as an attractive alternative to avoid the use of organic solvents. It was soon apparent that pure micellar solutions yield poor efficiencies. This problem was remediated ... -
Chromatography hyphenated to high resolution mass spectrometry in untargeted metabolomics for investigation of food (bio)markers
Elsevier (2021-02-01)Currently, there is a growing demand by our society, authorities and science to increase the knowledge about the quality of food and its relationship with health and disease. Untargeted metabolomics approaches are emerging ... -
Column classification and selection for the determination of antibiotics by micellar liquid chromatography
Taylor & Francis (2009)Seven commercially available: Zorbax C18, Kromasil C18, C8, cyano, phenyl, monolithic and amino stationary phases columns, have been characterized and classified into broadly similar types to simplify column choice. The ... -
Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
Wiley (2008)Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naphtho-γ-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data (13C NMR chemical shifts and interatomic ... -
Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni)
Royal Society of Chemistry (2009)Kinetic and DFT studies have been carried out on the reaction of the [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni) with H3PO2 to form the [Mo3M’(pyr-H3PO2)S4(H2O)9]4+ complexes, in which the rare pyramidal form of H3PO2 is ... -
Combined Use of GC-TOF MS and UHPLC-(Q)TOF MS To Investigate the Presence of Nontarget Pollutants and Their Metabolites in a Case of Honeybee Poisoning
American Chemical Society (2009)The combined use of gas chromatography (GC) and ultrahigh-pressure liquid chromatography (UHPLC), both coupled to time-of-flight mass spectrometry (TOF MS), has been explored in this work for the investigation of several ... -
Comparative degradation of two highly consumed antihypertensives in water by sonochemical process. Determination of the reaction zone, primary degradation products and theoretical calculations on the oxidative process
Elsevier (2019)This work compares the sonochemical degradation of losartan and valsartan (antihypertensives) in water. Initially, the suitable operational conditions of ultrasonic power density and frequency were established. Under such ... -
Comparison between Trion and Exciton Electronic Properties in CdSe and PbS Nanoplatelets
American Chemical Society (2021-07-07)The optoelectronic properties of metal chalcogenide colloidal nanoplatelets are often interpreted in terms of excitonic states. However, recent spectroscopic experiments evidence the presence of trion states, enabled ... -
Comparison between triple quadrupole, time of flight and hybrid quadrupole time of flight analysers coupled to liquid chromatography for the detection of anabolic steroids in doping control analysis
Elsevier (2011-01-17)Triple quadrupole (QqQ), time of flight (TOF) and quadrupole-time of flight (QTOF) analysers have been compared for the detection of anabolic steroids in human urine. Ten anabolic steroids were selected as model compounds ... -
Complexes of M3S44+ (M = Mo, W) with chiral alpha-hydroxy and aminoacids: Synthesis, structure and solution studies
Elsevier (2013-01)New complexes of triangular clusters M3S4 4+ (M = Mo, W) with incomplete cuboidal metal–chalcogenide framework bearing chiral a-hydroxy and amino acids have been prepared. L-lactic acid (H2lac), L-mandelic acid (H2man), ... -
Compounds with the Electron-Rich [W6Cl18]2− Cluster Anion
American Chemical Society (2009)Cluster compounds of the general formula A2[W6Cl18] containing singly charged A cations (A = K, Rb, Ag, Tl, NH4, N(C2H5)4, N(n-C3N7)4, N(n-C4H9)4) and [W6Cl18]2− anions have been synthesized. Compounds were obtained by ... -
Comprehensive experimental and theoretical studies on the synthesis and characterization of electrodeposited nanostructured Cu2O thin films
Elsevier (2023-11-01)In this study, we present a comprehensive analysis of the morphology, microstructure, and optical properties of electrodeposited Cu2O thin films on SnO2:F (FTO) substrates. The films were synthesized using the galvanostatic ... -
Compression of scheelite-type SrMoO4 under quasi-hydrostatic conditions: Redefining the high-pressure structural sequence
American Institute of Physics (2013)The high-pressure behavior of tetragonal SrMoO4 was analyzed by Raman and optical-absorption measurements. Pressures up to 46.1 GPa were generated using diamond-anvil cells and Ne or N2 as quasi-hydrostatic pressure-transmitting ... -
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives
American Chemical Society (2012)The substitution of serine and threonine residues in nucleocytoplasmic proteins with 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues is an essential post-translational modification found in many multicellular ... -
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
American Chemical Society (2018-11)In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ...