2-(1,2,3,4-Tetra­hydro-1-naphth­yl)imidazolium chloride monohydrate

In the title compound, C13H15N2 +·Cl−·H2O, the ions and water mol­ecules are ­connected by N—H⋯Cl, O—H⋯Cl, NH⋯Cl⋯HO, NH⋯Cl⋯HN and OH⋯Cl⋯HO inter­actions, forming discrete D(2) and D 2 1(3) chains, C 2 1(6) chains and R 4 2(8) rings, leading to a neutral two-dimensional network. The crystal structure is further stabilized by π–π stacking inter­actions [centroid–centroid distance = 3.652 (11) Å]

Characterisation of (micro-)plastics in groundwater bodies: insights from Italian aquifers

Nowadays, microplastics (MPs) are considered as contaminants of emerging concern, since they are ubiquitously present in the majority of ecosystems. This research focuses on the chemical characterization of MPs in four Italian groundwater bodies, two karst caves, one in Piedmont and the other in Tuscany, and two saturated alluvial aquifers in Florence (Tuscany). Atmospheric depositions, infiltrations through soil and anthropic contribution, especially in touristic areas, can cause MPs penetration into groundwater bodies, posing a risk not only to groundwaters’ quality but also to biodiversity conservation in these sensitive ecosystems. A single water sample was collected from each sampling site, and, if necessary, an oxidative digestion step was performed to remove any organic matter that could interfere with subsequent analysis. Vacuum filtration was employed on each sample, followed by a preliminary observation using a stereomicroscope to assess colors and shapes. The chemical characterization was done by 2D imaging Fourier Transform Infrared Spectroscopy (FTIR). Every polymer found in each site was classified by shape, color and composition. This study was supported by National Recovery and Resilience Plan (PNRR), Mission 4, Component 2 “From Research to Enterprise”, funded by the European Union NextGenerationEU, CUP B83C22004820002

Synthesis of novel cognition enhancer with pyrazolo[5,1-c][1,2,4]benzotriazine core acting at gamma-aminobutyric acid type A (GABAA) receptor.

Memory dysfunction associated with aging, neurodegenerative and psychiatric disorders represents an increasing medical need. Advances in research exploring the biological mechanisms underlying learning and memory have opened new potential approaches for development of memory-enhancing therapies addressed to selective neuronal targets. In this work, we synthesized some derivatives with a pyrazolo[5,1-c][1,2,4]benzotriazine core to identify ligands on GABA A receptors subtype (benzodiazepine site on GABAA- receptor) endowed with the potential of enhancing cognition activity without the side effects usually associated with non-selective GABAA modulators. In fact, there is much evidence that GABAA-R (γ-aminobutyric acid, type A receptor) subtype ligands have relevance in learning and memory. In vitro and in vivo tests have been performed. Pharmacological data indicate that compounds 7, 13, 14 and 22 act as dual functional modulators of GABA A-Rs (promnemonic and anxiolytic agents) while only compounds 3 and 10 stand out as selectively displaying good antiamnesic and procognitive activity (1 and 3 mg/kg, respectively). © 2013 Elsevier Ltd. All rights reserved

X-Ray and EPR study on copper (II) complexes with an enamine ligand

AbstractThe enamine (HEAID) obtained from aniline and 2-acetyl-1,3-indandione (2AID) behaves as a bidentate ligand in coordination with copper (II) ion. Two types of crystals, apparently different in shape, were isolated and studied by single-crystal X-ray diffraction. The X-ray data for the brown rhombic crystals of compound 1 shows a mononuclear complex of Cu(II) coordinated with two EAID-anions, Cu(EAID)2. The X-ray data for the green crystals of compound 2 shows a dinuclear Cu(II) complex with two OH− groups acting as bridging ligands, [Cu2(μ-OH)2(EAID)2]. In both cases the ligand coordinates after deprotonation of the amine group

Synthesis, spectral, structural and DFT studies on Tl(III) dithiocarbamate complexes: Preparation of Tl2S nanoparticles from tris(N-benzyl-N-furfuryldithiocarbamato-S,S’)thallium(III)

Tris(N,N-difurfuryldithiocarbamato-S,S’)thallium(III) (1), tris(N-benzyl-N-furfuryldithiocarbamato-S,S’)thallium(III) (2) and tris(N-furfuryl-N-(2-phenylethyl)dithiocarbamato-S,S’)thallium(III) (3) have been prepared and characterized by elemental analysis, IR and NMR (1H and 13C) spectroscopy. Single crystal X-ray structural analysis was carried out for 1. X-ray crystallography revealed that complex 1 is monomer. Thallium is hexacoordinated with six sulfur atoms from three chelating N,N-difurfuryl dithiocarbamate ligands in a distorted octahedral geometry. Complex 1 is further stabilized by various interactions such as CH…π (chelate), CH…π, CH…S and CH…O interactions. CH…O interactions lead to the formation of 18 membered macrocyclic ring. Hirshfeld surface analysis (dnorm surface and 2-D fingerprint plots) were performed using Crystal explorer 3.1 program. The major contributions for the crystal packing are from H…H, S…H/H…S, O…H/H…O and C…H/H…C interactions. Molecular optimization, molecular electrostatic potential and frontier molecular orbitals were calculated using DFT method for 1. DFT calculations on 1 revealed that HOMO was localized predominantly over furfuryl ring carbon atoms, whilst the LUMO was located on Tl and S atoms, with the HOMO-LUMO energy gap being 2.5067 eV. Thallium sulfide nanoparticles Tl2S-1 and Tl2S-2 have been prepared from complex 2 using conventional heating and microwave irradiation, respectively. The as-prepared Tl2S nanoparticles have been characterized by PXRD, EDS, HR-TEM, UV–vis absorption and fluorescence spectroscopy. The X-ray diffraction pattern confirms the rhombohedral phase of as-prepared Tl2S

Synthesis, structural, DFT calculations and Hirshfeld surface analysis of (N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')-(thiocyanato-N)(triphenylphosphine)nickel(II) and preparation of nickel sulfide from nickel(II) dithiocarbamate

<p></p> <p>Bis(N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')nickel(II) (<b>1</b>) and (N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')(thiocyanato-N)(triphenylphosphine)-nickel(II) (<b>2</b>) have been prepared. Both the complexes have been characterized by elemental analyses, IR, electronic and ¹H and ¹³C NMR spectroscopy. Single crystal X-ray analysis of complex <b>2</b> showed a distorted square planar configuration around the nickel atom due to steric effect of the triphenylphosphine and the bidentate chelation by two sulfur atoms of the dithiocarbamate ligand. UV-Vis spectral data of <b>1</b> and <b>2</b> are consistent with the formation of square planar nickel(II) complexes. Hirshfeld surface analysis was also carried out to provide qualitative and quantitative insights into the intermolecular interactions in <b>2</b>. Molecular electrostatic potential surface map reveals that the negative charge is delocalized over S atoms of NCS₂ and the positive charge is localized over N atom of NCS₂ group. This indicates the considerable double bond character of the C-N (thioureide) bond. Nickel sulfide nanoparticles have been prepared from complex <b>1</b> and characterized using PXRD, EDS, UV-DRS, and SEM. EDS analysis confirm the formation of nickel sulfide.</p

Redox Chemistry of Tetrakis[5,6-di(2-pyridyl)-2,3-pyrazino]porphyrazinatocobalt(II): Isolation and Characterization of Solid Pure Co(I), Co(II) and Co(III) Complexes

Salt-like hydrated complexes of formulae Na[Py(8)TPyzPzCo] and [Py(8)TPyzPzCo](SbCl(6)) containing Col and Co(III), respectively, and the neutral Co(II)-bis(dimethyl sulfoxide) (DMSO) adduct [Py(8)TPyzPzCo(DMSO)(2)], bearing additional clath-rated DMSO molecules, have been prepared and characterized {Py(8)TPyzPz = tetrakis[5,6-di(2-pyridyl)-2,3-pyrazino]porphyrazinato dianion}. The sodium CO(I) salt, the anion of which, [Py8TPyzPzCo](1-), had previously been identified by electrochemical solution studies, represents the first example of a Col derivative of a tetrapyrrolic macrocyclic chromophore prepared as a solid pure material. Solutions of Na[Py(8)TPyzPzCo] in DMSO, under defined experimental conditions, allow the slow formation (months) of crystals of its corresponding Co(II) complex of formula [Py(8)TPyzPzCo-(DMSO)(2)]center dot 6DMSO. The structure of the adduct, elucidated by single-crystal X-ray analysis, shows the central Coll ion surrounded by the four pyrrole N atoms of the porphyrazine macrocycle and two O atoms of the axially bonded DMSO molecules. Oxidation of the basic starting material [Py(8)TPyzPzCo] with phenoxathiin hexachloroantimonate (phenox-SbCl(6)) led to the formation of the Co(III) complex [Py(8)TPyzPzCo](SbCl(6);). Full characterization of the title Co(I), Co(II), and Co(III) species has been accomplished by solution studies and from IR, UV/Vis, EPR and X-ray crystallography data