Listar QFA_Articles por título
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Cuboidal Mo3S4 and Mo3NiS4 Complexes Bearing Dithiophosphates and Chiral Carboxylate Ligands: Synthesis, Crystal Structure and Fluxionality
Wiley (2011-02)New triangular Mo and W cluster complexes incorporating (S)-lactic acid (HLac), [Mo3S4(μ-Lac)(dtp)3(py)] (1) and [W3S4(μ-Lac)(dtp)3(py)] (2), were prepared [dtp = (EtO)2PS2]. Analogous synthetic procedures were adapted for ... -
Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation
American Chemical Society (2018-08-03)We report a trinuclear Mo3S4 diamino cluster that promotes the semihydrogenation of alkynes. Based on experimental and computational results, we propose an unprecedented mechanism in which only the three bridging sulfurs ... -
Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation
Royal Society of Chemistry (2016)Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between ... -
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
Royal Society of Chemistry (2017)Despite the usefulness of curly arrows in chemistry, their relationship with real electron density flows is still imprecise, and even their direct connection to quantum chemistry is still controversial. The paradigmatic ... -
Current state and future perspectives on de facto population markers for normalization in wastewater-based epidemiology: a systematic literature review
Elsevier (2024)Wastewater-based epidemiology (WBE) and wastewater surveillance have become a valuable complementary data source to collect information on community-wide exposure through the measurement of human biomarkers in influent ... -
Cycloaddition of alkynes to diimino Mo3S4 cubane-type clusters: a combined experimental and theoretical approach
Royal Society of Chemistry (2016)A heterocyclic ligand 4,4′-di-tert-butyl-2,2′-bipyridine (dbbpy) has been coordinated to the Mo3S4 cluster unit affording the complex [Mo3S4Cl3(dbbpy)3]+ ([1]+) in a one-step ligand-exchange protocol from [Mo3S4(tu)8(H2O)]Cl4·4H2O ... -
Cytotoxic Effects Caused by Functionalized Carbon Nanotube in Murine Macrophages
Cell Physiol Biochem Press (2022-09-28)Background/Aims: The development of new nanomaterials has been growing in recent decades to bring benefits in several areas, especially carbon-based nanoparticles, which have unique physical-chemical properties and allow ... -
Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives
American Chemical Society (2020-09-08)This study is focused on describing the molecular mechanism beyond the molecular picture provided by the evolution of molecular orbitals, valence bond structures along the reaction progress, or conceptual density functional ... -
Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
MDPI (2022-06-28)The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; ... -
Degradation of seventeen contaminants of emerging concern in municipal wastewater effluents by sonochemical advanced oxidation processes
Elsevier (2019)The simultaneous degradation of seventeen emerging concern pollutants in effluent from the municipal wastewater treatment plant (MWTP) of Bogotá-Colombia was studied using high frequency ultrasound (375 kHz). The considered ... -
Delocalized image surface states in defects free SiO2 hollow nanospheres
American Institute of Physics (2008)Delocalized image surface states in free-standing hollow silica nanospheres populated with one or two electrons or an exciton are theoretically predicted for a wide range of internal radii and shell thicknesses. The ... -
Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
Wiley (2010-10)Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O[DOUBLE BOND]V(OH)3 has been utilized to represent the catalytic system under hydrated ... -
Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems
American Chemical Society (2008-08)The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
Designing biocompatible and multicolorfluorescent hydroxyapatitenanoparticles for cell-imaging applications
Elsevier (2019)In recent years, there has been a growing effort toward the synthesis, engineering and property tuning of biocompatible nanoparticles (NPs) that can be detected by confocal microscopy and then used as fluorescent probes. ... -
Detection and Characterization of a New Metabolite of 17α-Methyltestosterone
The American Society for Pharmacology and Experimental Therapeutics (2009-11)The misuse of the anabolic steroid methyltestosterone is currently routinely monitored in doping control laboratories by gas chromatography-mass spectrometry (GC-MS) of two of its metabolites: 17α-methyl-5β-androstane-3α,17β-diol ... -
Detection and characterization of anabolic steroids in doping analysis by LC-MS
Elsevier (2008)The detection of target anabolic steroids in doping analysis has generally been performed by gas chromatography combined with mass spectrometry (GC-MS). However, liquid chromatography combined with tandem mass spectrometry ... -
Detection and structural investigation of metabolites of stanozolol in human urine by liquid chromatography tandem mass spectrometry
Elsevier (2009)The applicability of LC-MS/MS in precursor ion scan mode for the detection of urinary stanozolol metabolites has been studied. The product ion at m/z 81 has been selected as specific for stanozolol metabolites without a ... -
Detection of Methyl Orange in Saffron and Other Edibles Using Direct Injection Micellar Liquid Chromatography
Springer (2017-01)A simple, sensitive, rapid and eco friendly micellar liquid chromatographic method was developed for the detec- tion of banned color methyl orange in counterfeit saffron and prepared foodstuffs. Methyl orange ... -
Detection of most commonly used pesticides in green leafy vegetables from sagar, india using direct injection hybrid micellar liquid chromatography
Elsevier (2022-05)Imidacloprid, chlorpyrifos, profenofos and cypermethrin are most commonly applied pesticides on green leafy vegetables. After a survey conducted to know the pesticide management practices in Sagar, India, a procedure based ...