Synthesis, crystal structure and anti-cancer activity of the complex chlorido-(η-ethyl-ene)(quinolin-8-olato-κ,)platinum(II) by experimental and theoretical methods.

The complex [Pt(CHNO)Cl(CH)], (I), was synthesized and structurally characterized by ESI mass spectrometry, IR, NMR spectroscopy, DFT calculations and X-ray diffraction. The results showed that the deprotonated 8-hy-droxy-quinoline (CHNO) coordinates with the Pt atom the N and O atoms while the ethyl-ene coordinates in the η manner and in the position compared to the coordinating N atom. The crystal packing is characterized by C-H⋯O, C-H⋯π, Cl⋯π and Pt⋯π inter-actions.

A Fluorescent Chemosensor for Detection pH and Cu Ion Base on 7-((2-Aminoethyl)amino)-5-Bromo-6-Hydroxy-1-Methylquinolin-1-ium-3-Sulfonate: Experimental and DFT Calculation.

A quinoline derivative 7-((2-aminoethyl)amino)-5-bromo-6-hydroxy-1-methylquinolin-1-ium-3-sulfonate (QEt) containing quinoline ring, - sulfonate, -OH phenol, and amine groups was synthesized and studied luminescence properties. The aqueous solutions QEt 10µM change luminescence color from green (λ = 490 nm) to yellow (λ = 563 nm) as increasing pH and the intensity at a peak of 563 nm is linearly proportional with pH value in the range of pH = 3,0-4,0. The QEt solution can be used as a chemosensor for Cu with an LOD value at 0.

Characterization of in northern Vietnam in 2012-2016.

Introduction: Shigellosis remains a considerable public health concern in developing countries. and are prevalent worldwide and has been replacing .

Gap Statement: still causes outbreaks of shigellosis in northern Vietnam but limited information is available on its genetic characteristics.

Density Functional Study of Size-Dependent Hydrogen Adsorption on Ag Cr ( = 1-12) Clusters.

Increasing interest has been paid for hydrogen adsorption on atomically controlled nanoalloys due to their potential applications in catalytic processes and energy storage. In this work, we investigate the interaction of H with small-sized Ag Cr ( = 1-12) using density functional theory calculations. It is found that the cluster structures are preserved during the adsorption of H either molecularly or dissociatively.

The binary aluminum scandium clusters Al Sc with + = 13: when is the icosahedron retained?

Geometrical and electronic structures of the 13-atom clusters Al Sc with + = 13, as well as their thermodynamic stabilities were investigated using DFT calculations. Both anionic and neutral isomers of Al Sc were found to retain an icosahedral shape of both Al and Sc systems in which an Al atom occupies the endohedral central position of the icosahedral cage, irrespective of the number of Al atoms present. Such a phenomenon occurs to maximize the number of stronger Al-Al and Sc-Al bonds instead of the weaker Sc-Sc bonds.

Correction: The binary aluminum scandium clusters Al Sc with + = 13: when is the icosahedron retained?

[This corrects the article DOI: 10.1039/D1RA06994B.].

Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrM Clusters (M = Cu, Ag, Au, and = 2-20) by DFT Calculations.

Binary clusters of transition-metal and noble-metal elements have been gathering momentum for not only advanced fundamental understanding but also potential as elementary blocks of novel nanostructured materials. In this regard, the geometries, electronic structures, stability, and magnetic properties of Cr-doped Cu , Ag , and Au clusters ( = 2-20) have been systematically studied by means of density functional theory calculations. It is found that the structural evolutions of CrCu and CrAg clusters are identical.

Synthesis, Crystal Structures, Fluorescence and Quantum Chemical Investigations of some Multi-Substituted Quinoline Derivatives.

Starting from eugenol (4-allyl-2-methoxyphenol) three new quinoline derivatives, namely 5-bromo-7-(carboxymethoxy)-6-hydroxy-1-methylquinolin-1-ium-3-sulfonate (Q2, CHBrNOS), 5-amino-7-(carboxymethoxy)-6-hydroxyquinolin-1-ium-3-sulfonate (Q4, CHNOS) and 7-(carboxymethoxy)-5,6-dihydroxylquinolin-1-ium-3-sulfonate (Q6, CHNO), have been synthesized and crystallised as dihydrate. The best planes through the quinoline ring and the carboxymethoxy substituent is 6.60 (14), 7.

Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters Al Si with = 3-16 and = 1, 2.

Structures of the binary Al Si clusters in both neutral and cationic states were investigated using DFT and TD-DFT (B3LYP/6-311+G(d)) and (U)CCSD(T)/cc-pvTZ calculations. Silicon-doped aluminum clusters are characterized by low spin ground states. For small sizes, the Si dopant prefers to be located at vertices having many edges.

Development of a loop-mediated isothermal amplification assay for Vibrio cholerae O1 and O139.

A loop-mediated isothermal amplification assay was developed. It was designed for recognizing Vibrio cholerae O1/O139, where atpA, rfbN, and wfbR genes were adopted. The assay specifically detected the target with sensitivities of 5-67 copies per reaction in 1 h.

Enhancement of Rhodamine B Degradation by Ag Nanoclusters-Loaded g-C₃N₄ Nanosheets.

In this paper, silver (Ag) nanoclusters-loaded graphitic carbon nitride (g-C₃N₄) nanosheets are synthesized and their physical properties as well as photocatalytic activities are systematically investigated by different techniques. The existence of Ag atoms in the form of nanoclusters (NCs) rather than well-crystallized nanoparticles are evidenced by X-ray diffraction patterns, SEM images, and XPS spectra. The deposition of Ag nanoclusters on the surface of g-C₃N₄ nanosheets affect the crystal structure and slightly reduce the band gap energy of g-C₃N₄.

Origin of the bright photoluminescence of few-atom silver clusters confined in LTA zeolites.

Silver (Ag) clusters confined in matrices possess remarkable luminescence properties, but little is known about their structural and electronic properties. We characterized the bright green luminescence of Ag clusters confined in partially exchanged Ag-Linde Type A (LTA) zeolites by means of a combination of x-ray excited optical luminescence-extended x-ray absorption fine structure, time-dependent-density functional theory calculations, and time-resolved spectroscopy. A mixture of tetrahedral Ag(HO) ( = 2 and = 4) clusters occupies the center of a fraction of the sodalite cages.

AuM (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid.

An investigation on structure, stability, and magnetic properties of singly doped AuM (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au. Stable sextet AuCr is identified as the least reactive species and can be qualified as a magnetic superatom.

Electronic properties of the polypyrrole-dopant anions ClO and MoO: a density functional theory study.

The conductive properties of polypyrrole chains doped with ClO or MoO anions and the existence of polarons and bipolarons in these doped polypyrrole chains were investigated by performing computational calculations based on density functional theory (DFT). Doping with these anions was found to decrease the band gap of the polypyrrole. Theoretical calculations revealed that changing the type of oxidative agent applied does not affect the conversion of polypyrrole into a conducting polymer, but the conductivity of the doped polypyrrole does depend on the ratio of oxidant to polypyrrole.

A Systematic Investigation on CrCun Clusters with n = 9-16: Noble Gas and Tunable Magnetic Property.

A systematic investigation on structure, dissociation behavior, chemical bonding, and magnetic property of Cr-doped Cun clusters (n = 9-16) is carried out using the mean of density functional theory calculations. It is found that CrCu12 is a crucial size, preferring an icosahedral Cu12 cage with the central Cr dopant. Smaller cluster sizes appear as on the way to form the CrCu12 icosahedron while larger ones are produced by attaching additional Cu atoms to the CrCu12 core.

Molecular epidemiology of Vibrio cholerae O1 in northern Vietnam (2007-2009), using multilocus variable-number tandem repeat analysis.

Cholera is an infectious disease of major concern in Vietnam and other Asian countries. In 2009, there was a large outbreak of cholera in northern Vietnam. To investigate relationships among isolates of the causative pathogen Vibrio cholerae in this region since 2007, we carried out a multilocus variable-number tandem repeat analysis (MLVA) of 170 isolates collected between 2007 and 2009.

Optical properties of the hydrated charged silver tetramer and silver hexamer encapsulated inside the sodalite cavity of an LTA-type zeolite.

The optical spectra in the UV-VIS region of the hydrated doubly charged tetramer Ag4(2+) and hydrated multiply charged hexamer Ag6(p+) silver clusters encapsulated inside the sodalite cavity of an LTA-type zeolite have been systematically predicted using DFT, TD-DFT and CASSCF/CASPT2 methods. The optical behaviour of the model hydrated clusters [Ag6(H2O)8(Si24H24O36)](p+) is very sensitive to their charge. Among the cations [Ag6(H2O)8(Si24H24O36)](p+), only the embedded hydrated quadruply charged silver hexamer [Ag6(H2O)8(Si24H24O36)](4+) shows a strong absorption band at ∼420 nm (blue light) and emits light in red color.

Theoretical modeling of optical properties of Ag8 and Ag14 silver clusters embedded in an LTA sodalite zeolite cavity.

Optical properties of silver Ag(n) nanoclusters are demonstrated to be dependent on their size, structure and charge state. It is found that when being contained in the sodalite cavity of LTA zeolite the tetradecanuclear hexacation silver cluster Ag14(6+) is stable. Its lower-lying states and optical spectrum are theoretically determined using the quantum chemical TD-DFT method.

Characterization of Vibrio cholerae O139 of an Aquatic Isolate in Northern Vietnam.

During the cholera survey in Namdinh province (northern Vietnam) in July, 2010, one strain of Vibrio cholerae O139 was isolated from 7 environmental water samples positive for ctxA, toxR,VCO139 genes and named as V. cholerae O139, ND1 strain. This strain was lysogenic harbouring a genome similar to the filamentous phage fs1.

Copper doping of small gold cluster cations: influence on geometric and electronic structure.

The effect of Cu doping on the properties of small gold cluster cations is investigated in a joint experimental and theoretical study. Temperature-dependent Ar tagging of the clusters serves as a structural probe and indicates no significant alteration of the geometry of Au(n) (+) (n = 1-16) upon Cu doping. Experimental cluster-argon bond dissociation energies are derived as a function of cluster size from equilibrium mass spectra and are in the 0.

Molecular epidemiology of rotavirus diarrhoea among children in Haiphong, Vietnam: the emergence of G3 rotavirus.

From September 2006- October 2007 hospital-based surveillance was conducted in Haiphong, Vietnam among children less than age 5 years hospitalized for diarrhoea to determine the distribution of G and P types and electropherotypes of rotavirus. Of note, the emergence of G3P[8] was identified and the strain was predominant among rotaviruses detected. More than 90% of G3P[8] electropherotyped strains shared an identical electropherotype, indicating they were of a single origin and their VP7 sequences were similar to those reported from Japan and China.