Mostrando ítems 1-20 de 108
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1,4,7‐triazacyclononane‐based bifunctional picolinate ligands for efficient copper complexation
(Wiley, 2017-05-10)[Abstract] Three 1,4,7‐triazacyclononane‐based (tacn‐based) ligands containing picolyl and picolinate pendant arms (no3py, no2pa1py, and no3pa) were synthesized, and their copper(II) complexation properties were studied ... -
17O and 1H relaxometric and DFT study of hyperfine coupling constants in [Mn(H2O)6]2+
(Royal Society of Chemistry, 2014-01-06)[Abstract] Nuclear Magnetic Relaxation Dispersion (NMRD) profiles and 17O NMR chemical shifts and transverse relaxation rates of aqueous solutions of [Mn(H2O)6]2+ were recorded to determine the parameters governing the ... -
A combined NMR and DFT study of conformational dynamics in lanthanide complexes of macrocyclic DOTA-like ligands
(Royal Society of Chemistry, 2017-09-06)[Abstract] The solution dynamics of the Eu(III) complexes of H4dota (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetracarboxylic acid) and H5do3ap (1,4,7,10-tetraazacyclododecane-4,7,10-tris(carboxymethyl)-1-methylphosphonic ... -
A merged experimental and theoretical conformational study on alkaline-earth complexes with lariat ethers derived from 4,13-diaza-18-crown-6
(Elsevier, 2011-02-05)[Abstract] Herein, we report the synthesis and structural characterization of alkaline-earth complexes with the bibracchial lariat ethers N,N′-bis(2-aminobenzyl)-4,13-diaza-18-crown-6 (L2) and N,N′-bis(benzimidazol-2ylme ... -
A Pentadentate Member of the Picolinate Family for Mn(ɪɪ) Complexation and an Amphiphilic Derivative
(Royal Society of Chemistry, 2018-12-04)[Abstract] We report a pentadentate ligand containing a 2,2′-azanediyldiacetic acid moiety functionalized with a picolinate group at the nitrogen atom (H3paada), as well as a lipophylic derivative functionalized with a ... -
A Snapshot on the Occurrence and Risk Assessment of Organic Pollutants in an Urban River
(MDPI, 2022-12-22)[Abstract] A snapshot screening was carried out in an urban river at the end of a dry period in the water and sediments to assess the presence and environmental risk for the following CECs: paracetamol, ibuprofen, diclofenac, ... -
A Theoretical Study on the Mechanism of the Base-Promoted Decomposition of N-chloro,N-methylethanolamine
(Royal Society of Chemistry (Gran Bretaña), 2009-02-09)[Abstract] The first step of the base-promoted decomposition of N-chloro,N-methylethanolamine in aqueous solution (CH3N(Cl)CH2CH2OH + HO−→ imine + Cl− + H2O (+ CH2O) → amine + aldehyde) is investigated at the MP2/6-31++G(d,p) ... -
Accelerating water exchange in GdIII–DO3A-derivatives by favouring the dissociative mechanism through hydrogen bonding
(Royal Society of Chemistry, 2018-12-10)[Abstract] The GdIII-complexes of DO3A-acetophenone and ortho- or para- hydroxyacetophenone ligands have been investigated to assess the effect of the presence of a phenol group on the relaxivity and on the water exchange ... -
An Efficient Green Photo-Fenton System for the Degradation of Organic Pollutants. Kinetics of Propranolol Removal From Different Water Matrices
(Elsevier, 2022-01-06)[Abstract] We report on the degradation of aqueous propranolol (PRO) in a heterogeneous system with natural iron oxide (N.I.O.) and oxalic acid (OAA) under near UV–Vis irradiation. Photolysis experiments showed ca. 65% ... -
Applications of density functional theory (DFT) to investigate the structural, spectroscopic and magnetic properties of lanthanide(III) complexes
(Bentham Science, 2011)[Abstract] Density functional theory (DFT) has become a general tool to investigate the structure and properties of complicated inorganic molecules, such as lanthanide(III) coordination compounds, due to the high accuracy ... -
Approaching the kinetic inertness of macrocyclic gadolinium(III)-based MRI contrast agents with highly rigid open-chain derivatives
(Wiley, 2016-01-08)[Abstract] A highly rigid open-chain octadentate ligand (H4cddadpa) containing a diaminocylohexane unit to replace the ethylenediamine bridge of 6,6′-[(ethane-1,2 diylbis{(carboxymethyl)azanediyl})bis(methylene)] dipicolinic ... -
Bifunctional Paramagnetic and Luminescent Clays Obtained by Incorporation of Gd³⁺ and Eu³⁺ Ions in the Saponite Framework
(American Chemical Society, 2021-07-08)[Abstract] A novel bifunctional saponite clay incorporating gadolinium (Gd³⁺) and europium (Eu³⁺) in the inorganic framework was prepared by one-pot hydrothermal synthesis. The material exhibited interesting luminescent ... -
Binuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes with Schiff-bases derived from crown ether platforms: rare examples of ether oxygen atoms bridging metal centers
(Elsevier, 2010-05-26)[Abstract] Bibracchial lariat ethers L3 and L4, derived from the condensation of N,N′-bis(2-aminobenzyl)-1,10-diaza-15-crown-5 or N,N′-bis(2-aminobenzyl)-4,13-diaza-18-crown-6 with salicylaldehyde, form binuclear complexes ... -
Cinderella Elements: Strategies to Increase the Stability of Group 1 Complexes by Tailoring Crown Macrocycles
(Elsevier, 2014-06-01)[Abstract] The synthesis and structural characterization of six sodium complexes with bibracchial lariatethers containing aniline or benzimidazole side arms, and derived from 1,7 diaza-12-crown-4, 1,10-diaza-15-crown-5 or ... -
Cobalt Impregnation on Titania Photocatalysts Enhances Vis Phenol Photodegradation
(MDPI, 2023-06-01)[Abstract] One of the main challenges of photocatalysis is to find a stable and effective photocatalyst, that is active and effective under sunlight. Here, we discuss the photocatalytic degradation of phenol as a model ... -
Combining Constructed Wetlands and UV Photolysis for the Advanced Removal of Organic Matter, Nitrogen, and Emerging Pollutants from Wastewater
(MDPI, 2023-02-23)[Abstract] This study reports the performance of a three-step lab-scale system including a hybrid digester (HD), a vertical flow (VF) constructed wetland, and a photodegradation (PD) lamp, with two different arrangements ... -
Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin
(MDPI, 2023-01-28)[Abstract] Electronic structure calculations using the density-functional theory (DFT) have been performed to analyse the effect of water molecules and protonation on the heme group of peroxidases in different redox (ferric, ... -
Conformational study of lanthanide(III) complexes of N-(2-salicylaldiminatobenzyl)-1-aza-18-crown-6 by using X-ray and ab initio methods
(Elsevier, 2008-02-21)[Abstract] A structural study of lanthanide complexes with the deprotonated form of the monobracchial lariat ether N-2-salicylaldiminatobenzyl-aza-18-crown-6 (L4) (Ln = La(III)–Tb(III)) is presented. Attempts to isolate ... -
Controlling Water Exchange Rates in Potential Mn²⁺-Based MRI Agents Derived From NO2A²⁻
(Royal Society of Chemistry, 2019-02-22)[Abstract] We report a series of pentadentate ligands based on a 1,4,7-triazacyclononane-1,4-diacetic acid (H2NO2A) containing different substituents attached to the third nitrogen atom of the macrocyclic unit. Detailed ... -
[C–H⋯anion] interactions mediate the templation and anion binding properties of topologically non-trivial metal–organic structures in aqueous solutions
(Royal Society of Chemistry, 2016-02-12)[Abstract] Two synthetic approaches—temperature variation and anion templation—allowed for the selective formation of a [2]catenane ([2]C4+) or a trefoil knot (TK6+), or for the enhanced formation of a Solomon link (SL8+), ...
