The inductive effect of a radical center and transferability of the properties of functional groups in <Emphasis Type="Italic">n</Emphasis>-alkyl radicals

Electron density distribution in n-alkyl radicals (from ethyl to n-octyl) was studied by the B3LYP/6-311++G(3df,3pd) DFT method. The theory of atoms in molecules was used to show that the inductive effect of a free valence extends to two neighboring CH₂ groups. The electronegativities χ(C^?H₂) > χ(CH₃) > χ(CH₂) of groups and χ(C^?) > χ(H) > χ(C) atoms were qualitatively determined. The group method for calculating the enthalpies of formation of n-alkyl radicals Δ_f H°(n-C _n H_{2n+ 1}, n > 5) was substantiated.     

Synthesis,structures, and magnetic properties of crystals of dinuclear copper(II) and cobalt(II) complexes with 3-(3,5-dimethylpyrazol-1-yl)-6-R-1,2,4,5-tetrazines

Dinuclear complexes of Cu^II with 3-(3,5-dimethylpyrazol-1-yl)-6-(2-hydroxyethylami-no)-1,2,4,5-tetrazine (1) and CoII with 3-(3,5-dimethylpyrazol-1-yl)-6-(piperidin-1-yl)-1,2,4,5- tetrazine (2) were synthesized and structurally characterized, and the magnetic (SQUID) and resonance (EPR) properties of van der Waals crystals based on these complexes were studied. Unusual behavior of the effective magnetic moment μ_eff(T) is observed at T < 60 K. A nonmonotonic increase in μeff(?) for 1 (s~6 %) and a 20% reduction of μeff(?) for 2 have a common origin and are due to the influence of spin-orbital coupling on the character of the splitting between the t2g and eg levels of the central ion. Distortions of the coordination site “switch on” a positive (1) or negative (2) contribution of the orbital magnetic moment near 6 K. Irreversible temperature behavior of μeff(T) in the heating and cooling regimes in the vicinity of 60 K suggests that the character of structural distortions and the magnetic properties are related to ligand geometry. This factor plays a significant role in crystal engineering of magnetoactive structures with polynitrogen ligands.     

Kinetics of Na|CF<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> and Li|CF<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> systems

Properties of CF _x /Li and CF _x /Na cells were examined while using galvanostatic charging/discharging, electrochemical impedance spectroscopy and scanning electron microscopy (SEM). The capacity during the first cycle was as high as ca. 1000 mAh g^?1. Such an electrode is suitable for primary CF _x /Li and CF _x /Na batteries. SEM images of CF _x cathode showed that during discharging it was transformed into amorphous carbon and LiF or NaF crystals (of diameter of ca. 5–20 μm). These systems (C?+?LiF or C?+?NaF) cannot be reversibly converted back into CF _x /Li or CF _x /Na, respectively. Exchange current densities are between 10^?7 Acm^?2 and 10^?9 Acm^?2 when working with LiPF₆ and NaPF₆ electrolytes (1.12?×?10^?7 Acm^?2 and 6.82?×?10^?9 Acm^?2, respectively). Those values are low and indicate that the charge transfer process may be the rate-determining step. Activation energies for the charge transfer process were 57 and 72 kJ mol^?1 for CF _x /LiPF₆ and CF _x /NaPF₆ systems, respectively. Higher activation energy barrier for the CF/Na⁺?+?e^??→?C?+?NaF reaction results in lower observed exchange current density in comparison to the system with lithium ions.     

Structural characterization of <Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>′-bis(2-methoxyethyl) -4,5-bis(2,4,6-trimethylphenyl)imidazolinium hexafluorophosphate

The crystal and molecular structure of the N,N′-bis(2-methoxyethyl)-4,5-bis(2,4,6-trimethylphenyl)- imidazolinium hexafluorophosphate, which is the first example of 1,3- and 4,5-disubstituted imidazolinium salts, have been determined and characterized by X-ray single crystal diffraction technique,¹H, ¹³C, ³¹P and ¹⁹F NMR spectroscopy. The compound, C₂₇H₃₉N₂O₂ ⁺·PF₆ ^?, crystallizes in the orthorhombic space group Pba2 with a = 15.8139(4) Å, b = 22.9346(7) Å, c = 8.069(3) Å. Two charge-assisted C–H\(\cdots\)F type crystal packing interactions between the imidazolinium C–H bonds and the F atoms of hexafluorophosphate counteranions build up zigzag chains along a-axis of the unit cell and indicate that the C–H bonds of the imidazolinium ring are also polarized. In addition, the title salt was modeled by DFT calculations in order to verify charge transfer mechanism observed in its imidazolinium ring.     

Synthesis,crystal structure and fungicidal activity of 1-(4-chlorophenyl)-2-(5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)ethanone

A novel bis-heterocyclic compound was synthesized and characterized. The crystal structure of the title compound (C₂₂H₂₀ClN₅OS, Mr = 437.94) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.646 (2), b = 9.148 (3), c = 14.540 (4) Å, α = 94.422 (4), β = 98.500 (4), γ = 102.823 (4)°, V = 1101.8 (5) Å³, Z = 2, F(000) = 312, Dc = 1.320 g/cm³, μ = 0.2900 mm^?1, the final R ₁ = 0.041000 and wR ₂ = 0.1160 for 2675 observed reflections with I > 2σ(I). A total of 5623 reflections were collected, of which 3866 were independent (R _int = 0.019000). The fungicidal activity of title compound was determined, the results showed the title compound displayed moderate fungicidal activity against G. zeae Petch, Phytophthora infestans (Mont.) de Bary, Botryosphaeria berengeriana f. sp. piricola (Nose) koganezawa et Sakuma, Fusarium oxysporum f.sp. cucumerinum, and Cercospora arachidicola.     

Structure,bioactivity and theoretical study of 1-cyano-<Emphasis Type="Italic">N</Emphasis>-p-tolylcyclo-propanecarboxamide

A novel cyclopropane derivative, 1-cyano-N-p-tolylcyclopropanecarboxamide (C₁₂H₁₂N₂O, Mr = 200.24) was synthesized and its structure was studied by X-ray diffraction, FTIR, ¹H and ¹³C NMR spectrum and MS. The crystals are monoclinic, space group P2_1/c with a = 7.109 (4), b = 13.758 (7), c = 11.505 (6) Å, α = 90.00, β = 102.731 (8), γ = 90.00 °, V = 1097.6 (9) ų, Z = 4, F(000) = 312, D _c  = 1.212 g/cm³, μ = 0.0800 mm^?1, the final R = 0.0490 and wR = 0.1480 for 1,375 observed reflections with I > 2σ(I). A total of 6,109 reflections were collected, of which 2,290 were independent (R _int = 0.0290). Theoretical calculation of the title compound was carried out with HF/6-31G (d,p), B3LYP/6-31G (d,p), MP2/6-31G (d,p). The full geometry optimization was carried out using 6-31G(d,p) basis set, and the frontier orbital energy. Atomic net charges were discussed, and the structure-activity relationship was also studied. The preliminary biological test showed that the synthesized compound is bioactive against the KARI of Escherichia coli.     

Computational Studies on the Mo-Doped Gold Nanoclusters Au<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>Mo(<Emphasis Type="Italic">n</Emphasis> = 1–10): Structures,Stabilities and Magnetic Properties

The geometric structures, relative stabilities, magnetic properties of Mo-doped gold clusters Au _n Mo(n = 1–10) have been investigated at the PBE1PBE/def2TZVP level of theory. The results show that molybdenum doping has a significant effect on the geometric structures and electronic properties of Au _n Mo(n = 1–10) clusters. For the lowest energy structures of Au _n Mo(n = 1–10), the two dimensional to three dimensional transition occurs at cluster size n ≥ 8, and their relative stabilities exhibit odd–even oscillation with the change of Au atom number. It is found that charge in corresponding Au _n Mo clusters transfers from Mo atom to Au _n host in the size range n = 1–7, whereas the charge in opposition direction in the size range n = 8–10. In addition, the magnetic properties of Au _n Mo clusters are enhanced after doping single Mo atom into the corresponding gold clusters. Our results are valuable for the design of magnetic material.     

One-step preparation of sulfonated carbon and subsequent preparation of hybrid material with polyaniline salt: a promising supercapacitor electrode material

The present trend to increase the energy density of electrochemical supercapacitor is to hybrid the electrochemical double layer capacitance electrode materials of carbon with loading or encapsulation of transition metal oxide or conductive polymeric pseudocapacitor materials as the binary or ternary hybrid electrochemical active materials. In this work, we selected polyaniline salt-sulfonated carbon hybrid (PANI-SA?C _SA ) as a cheaper electrode material for supercapacitor electrode. Sulfonated carbon (C _SA ) was prepared from hydrothermal carbonization of furaldehyde and p-toluenesulfonic acid. Polyaniline-sulfate salt containing sulfonated carbon was prepared by chemical oxidative polymerization of aniline using ammonium persulfate in presence of sulfuric acid and sulfonated carbon via aqueous, emulsion and interfacial polymerization pathways. Formation of hybrid material was confirmed from scanning electron microscopy. Among the hybrid prepared with three different polymerization pathways, hybrid prepared by aqueous polymerization pathway showed better electrochemical performance. The specific capacitance of the hybrid prepared via aqueous polymerization was 600 F g^?1, which is higher than that of the pristine PANI-SA (350 F g^?1) and C _SA (30 F g^?1). Hybrid material was subjected for 8000 charge-discharge cycles and at 8000 cycles; it showed 88% retention of its original specific capacitance value of 485 F g^?1 with coulombic efficiency (97–100%). These results showed that C _SA micro spheres prevent the degradation of PANI-SA chains during charge/discharge cycles. Specific capacitance, cycle life, low solution resistance, low charge transfer resistance and high phase angle value of PANI-SA?C _SA supercapacitor cell indicates a higher performance supercapacitor system.

Open image in new window

Graphical abstract Synthesis of hybrid of sulfonated carbon with polyaniline sulfate salt and its supercapacitor performance Ravi Bolagam, Palaniappan Srinivasan,^* Rajender Boddula

     

Synthesis,characterization, antimicrobial activity and ultrastructure of the affected bacteria of new quinoline compounds

The reaction on 8-hydroxy quinoline-7-aldehyde azo compounds (HL _n ) (where n = 1–5) with 4-amino-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one to obtain HL _n (where n = 6–10) have been characterized by means of TLC, melting point and spectral data, such as IR, ¹H NMR, mass spectra and thermal studies. The X-ray diffraction patterns of two starting materials 8-hydroxy quinoline-7-aldehyde (start 1), 4-amino-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one (start 2) and the ligands (HL_5,10) are investigated in powder form. All the ligands have been screened for their antimicrobial activity against four local bacterial species, two Gram-positive bacteria (Bacillus cereus and Staphylococcus aureus) and two Gram-negative bacteria (Escherichia coli and Klebsiella pneumoniae) as well as against four local fungi; Aspergillus niger, Alternaria alternata, Penicillium italicum and Fusarium oxysporium. The results show that the azo ligands (HL _n ) (where n = 1–5) have no antimicrobial activity against bacteria and fungi while most azomethine ligands (HL _n ) (where n = 6–10) are good antibacterial agents against E. coli and K. pneumoniae as well as antifungal agents against P. italicum and A. alternata. The results were compared to standard substances (start 1) and (start 2). Among the azomethine ligands, HL₁₀ was the most effective against the most microorganisms tested. The size of clear zone was ordered as p-(OCH₃ < CH₃ < H < Cl < NO₂) as expected from Hammett’s constant (σ ^R ). Also, the ultrastructure study of the affected bacteria confirmed that HL₈ is good antibacterial agent against E. coli and S. aureus.     

New hybrids of clozapine and haloperidol and their isosteric analogues: synthesis,X-ray crystallography,conformational analysis and preliminary pharmacological evaluation

Schizophrenia is a debilitating mental disorder which affects approximately 1% of the world’s population. Clozapine is an atypical antipsychotic showing unmatched effectiveness in the control of treatment-resistant schizophrenia. Unlike typical antipsychotics, clozapine does not induce extrapyramidal side effects (EPS), tardive dyskinesia or elevate prolactin levels. However, clozapine can induce a potentially fatal blood disorder, agranulocytosis, in 1–2% of patients, severely limiting its clinical use. The model for antipsychotic activity under investigation is based on obtaining a clozapine-like profile with preferential dopamine D₄ and serotonin 5-HT_2A receptor affinity. Profiled herein are three unique members of a series of prospective antipsychotic agents. Compound (I) originated from the structural hybridization of the commercial therapeutics, clozapine and haloperidol, whilst compounds (II) and (III) possess an alternative tricyclic nucleus derived from JL13; a clozapine-like atypical antipsychotic developed by Liégeois et al. These compounds have been synthesized and characterized by means of elemental analysis, IR, ¹H and ¹³C-NMR spectroscopy, MS and X-ray diffraction. Compound (I) crystallizes in space group P(?1) with a = 10.5032(1), b = 10.6261(2), c = 12.6214(3) Å, α = 81.432(1)°, β = 83.292(1)°, γ = 61.604(1)°, Z = 2, V = 1223.62(4) Å³, C₂₈H₂₉ClN₄O, M _r = 473.00, D _c = 1.284 Mg/m³, μ = 0.185 mm^?1, F(000) = 500, R = 0.0506 and wR = 0.1304. Compound (II) crystallizes in the monoclinic space group P2₁/c with a = 10.8212(2), b = 9.3592(2), c = 22.9494(5) Å, β = 106.471(1)°, Z = 4, V = 2228.88(8) Å³, C₂₅H₂₅ClN₄O₂, M _r = 448.94, D _c = 1.338 Mg/m³, μ = 0.202 mm^?1, F(000) = 944, R = 0.0529 and wR = 0.1129. Compound (III) crystallizes in the monoclinic space group P2₁/c with a = 10.5174(2), b = 9.3112(2), c = 24.2949(5) Å, β = 98.666(1)°, Z = 4, V = 2352.03(8) Å³, C₂₅H₂₄Cl₂N₄O₂, M _r = 483.38, D _c = 1.365 Mg/m³, μ = 0.306 mm^?1, F(000) = 1008, R = 0.0478 and wR = 0.1067. The solid state conformations of (I), (II) and (III) exhibit the characteristic V-shaped buckled nature of the respective dibenzodiazepine and pyridobenzoxazepine nuclei with the central seven-membered heterocycle in a boat conformation. The molecules of (I) form a head-to-tail dimeric motif stabilized by hydrogen bonding. The results of a conformational analysis of compounds (I)–(III) investigating the effect of environment (in vacuo and aqueous solution) are presented. These analogues were tested for in vitro affinity for the dopamine D₄ and serotonin 5-HT_2A receptors and their comparative receptor binding profiles to clozapine and JL13 are reported.     

Probing Structure,Thermochemistry, Electron Affinity and Magnetic Moment of Erbium-Doped Silicon Clusters ErSi<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> (<Emphasis Type="Italic">n</Emphasis> = 3–10) and Their Anions with Density Functional Theory

The lowest energy structures and electronic properties of ErSi _n (n = 3–10) and their anions were probed using the ABCluster global search technique combined with the PBE, TPSSh and B3LYP schemes. The lowest energy energies of neutral ErSi _n (n = 3–10) can be regarded as substituting a Si atom of the lowest energy structure of Si_n+1 with a Er atom. The additional electron effects on the geometries are very strong, resulting the lowest energy structures of ErSi _n ^? with n > 6 are different from their neutral counterparts. Starting from n = 7, the potential energy surfaces of ErSi _n ^? are very flat, resulting isomeric arrangements occur and functional dependence of the predicted most stable structures exist. The AEAs, VDEs and simulated PES of ErSi _n (n = 3–10) are reported. Introducing Er to Si cluster can significantly improve photochemical reactivity of the cluster. The 4f electron of Er atom in ErSi₄, ErSi _n ^? (n = 4, 7–10) prefers to take part in bonding. The total magnetic moments of ErSi _n and their anions are mainly provided by the 4f electrons of Er atom. The dissociation energies of Er from ErSi _n and their anions were evaluated to inspect relative stability.     

<Emphasis Type="Italic">cis</Emphasis>-Dioxomolybdenum(VI) complexes of sterically encumbered phenol-based tetradentate N<Subscript>2</Subscript>O<Subscript>2</Subscript> ligands: Structural,spectroscopic, and electrochemical studies

Two cis-dioxomolybdenum(VI) complexes [MoO₂L] (L: L ¹, 2 and L: L ², 3) in a phenol-based sterically encumbered N₂O₂ ligand environment have been synthesized, and their crystallographic characterizations are reported. The orange crystals of 2 are monoclinic, space group P2₁/a with unit cell dimensions as a=16.2407(17) Å, b=7.2857(8) Å, c=18.400(2) Å, β=98.002(9)°, Z=4, and d _cal=1.486 g cm^?3. The light orange crystals of 3, however, are orthorhombic, space group, Pbcn, with unit cell dimensions a=8.3110(12) Å, b=12.637(3) Å, c=34.673(5) Å, Z=4, and d _cal=1.187 g cm^?3. The structures were refined by a full-matrix least-squares procedure on F ² to a final R=0.046 (0.055 for 3) using 4944 (3677) all independent data. In both the cases, the Mo atom exists in a distorted octahedral geometry defined by a N₂O₄ donor set, which features a cis-Mo(–O)₂ and a trans-Mo(OPh)₂ arrangement. Compound 2 undergoes a quasireversible one-electron reduction at ?1.3 V vs Ag/AgCl reference due to Mo^VIO₂/Mo^VO₂ electron transfer and thus providing a rare example of steric solution to the comproportionation–dimerization problem encountered frequently in the development of valid biomimetic models for the active sites of oxomolybdenum enzymes.     

Structure and dynamics of a free aquaporin (AQP1) by a coarse-grained Monte Carlo simulation

Structure and dynamics of a free aquaporin (AQP1) are studied by a coarse-grained Monte Carlo simulation as a function of temperature using a phenomenological potential with the input of a knowledge-based residue–residue interaction. Response of the radius of gyration (R _g) of the protein to the temperature (T) is found to be nonlinear: Decay of R _g at T ≤ T _c is followed by a continuous increase at T ≥ T _c before reaching its saturation. In thermo-responsive regime, the protein exhibits segmental globularization with the persistence of three regions along its sequence involving residues ¹M–²⁵V and ²⁵⁰V–²⁶⁹K toward the beginning and end segments with a narrow intermediate region around ¹⁵⁵A–¹⁶³D. A detail analysis of the structure factor S(q) shows a global random coil conformation at high temperatures with an effective dimension D _e ~ 1.74 and a globular structure (D _e ~ 3) at low temperatures. In thermo-responsive regime, the variation of S(q) with the wave vector q reveals a systematic redistribution of self-organizing residues (in globular and fibrous sections) that depends on the length scale and the temperature.     

Self-Assembly,Crystal Structure and Analysis of Intermolecular Interactions of the Supramolecular Compound Based on Hexamolybdochromate(III), Sulfate and Piperazine

A new supramolecular compound based on Anderson-B hexamolybdochromate, (H₂Pz)₃[Cr(OH)₆Mo₆O₁₈H](SO₄)₂·12H₂O (1) (Pz = piperazine) was synthesized and characterized by elemental analysis, IR spectroscopy, and single-crystal X-ray diffraction (Mo Kα). The compound crystallizes in monoclinic system, P21/c space group with a = 13.5708(6) Å, b = 17.3711(8) Å, c = 22.2387(9) Å, β = 110.631(2)°; V = 4906.3(4) Å³, Z = 4, D _c  = 2.290 g/cm³, F(000) = 3364.0; μ = 1.905, S = 1.033. The final R = 0.0398 and wR = 0.0971. The H₂pz²⁺ ions and sulfate anions in 1 are arranged through hydrogen bonds into a hexagonal network in [202] plane and hexamolybdochromates anions (CrMo₆) fill in the hexagonal vacancies. The networks stack in such a way that each anion links two sulfate ions from adjacent networks via hydrogen bonds with short (CrMo₆)O···OSO₃ distances of 2.637–2.697 Å. A lot of hydrogen bonds are formed between water molecules, sulfate, H₂pz²⁺ ions and CrMo₆ anions, which are the dominating force constructing the supramolecular structure. Hirshfeld surface analysis of 1 gives us the details of intermolecular interactions in the crystals of 1 in a visual manner and shows that the CrMo₆ anion acts as a stronger hydrogen bond donor than as an acceptor.     

A Novel 3D Platinum–Thallium Coordination Polymer having Strong Metal–Metal Interactions

A new three-dimensional platinum(II)–thallium(I) coordination polymer [{Pt(pda)(NHCOtBu)₂}₄Tl₄][Pt(CN)₄]₂·2H ₂ O (pda = 1,2-propyldiamine) has been prepared from the direct reaction of [Tl₂Pt(CN)₄] and [Pt(pda)(NHCOtBu)₂] in water, and its structure was characterized by X-ray diffraction analysis. The compound crystallizes in monoclinic, space group Pn, a = 11.567(2) Å, b = 11.570(2) Å, c = 37.677(8)Å, β = 94.64(3)°, V = 5025.8(17) Å³, Z = 2, R1 = 0.0679 and wR2 = 0.1574 [I >  2σ (I)], Goodness-of-fit on F ² = 1.055. The compound exhibits a novel 3D network structure consisting of [Pt(CN)₄]^2? connected 1D infinite Pt–Tl–Pt–Tl chains via strong Pt–Tl bonds.     

Synthesis and characterization of a new monophosphate (C<Subscript>6</Subscript>H<Subscript>16</Subscript>N<Subscript>2</Subscript>)(H<Subscript>2</Subscript>PO<Subscript>4</Subscript>)<Subscript>2</Subscript>

Chemical preparation, crystal structure, and NMR spectroscopy of a new trans-2,5-dimethylpiperazinium monophosphate are given. This new compound crystallizes in the triclinic system, with the space group P-1 and the following parameters: a = 6.5033(3), b = 7.6942(4), c = 8.1473(5) Å, α = 114.997(3), β = 92.341(3), γ = 113.136(3), V = 329.14(3) ų, Z = 1, and D_x = 1.565 g cm^?3. The crystal structure has been determined and refined to R = 0.030 and R _w(F ²) = 0.032 using 1558 independent reflections. The structure can be described as infinite [H₂PO₄] _n ^n? chains with (C₆H₁₆N₂)²⁺ organic cations anchored between adjacent polyanions to form columns of anions and cations running along the b axis. This compound has also been investigated by IR, thermal, and solid-state, ¹³C and ³¹P MAS NMR spectroscopies and Ab initio calculations.     

Synthesis,crystal structure,and hydrogen-bonded displacive-type structural phase transition of guanidine dichloroacetate

Guanidine dichloroacetate was synthesized and separated as crystals. Differential scanning calorimetry (DSC) measurement shows that this compound undergoes a reversible phase transition at about 275 K with a heat hysteresis of 28 K. Step-like dielectric anomaly observed at 274 K further confirms the phase transition. The single-crystal X-ray diffraction data suggested that these was a transition from a room-temperature phase with the space group of P2₁/n (a = 8.030(5), b = 12.014(9), c = 8.124(6) Å, β = 96.089(1)°, V = 779.3(1) Å³, and Z = 4) to a low-temperature one with the space group of P2₁/c (a = 7.941(2), b = 11.828(3), c = 10.614(2) Å, β = 130.985(1)°, V = 752.6(3) Å³, and Z = 4). The displacements of hydrogen bonds induce the structure phase transition.     

A novel angle-dependent potential and its exact solution

The quantum mechanics of a diatomic molecule in a noncentral potential of the type V (r) = V _θ (θ)/r ² + V _r (r) are investigated analytically. The θ-dependent part of the relevant potential is suggested for the first time as a novel angle-dependent (NAD) potential \({V_{\theta}(\theta)=\frac{\hbar^2}{2\mu}\left(\frac{\gamma +\beta \sin^2\theta +\alpha \sin^4 \theta}{\sin^2\theta \cos^2\theta}\right)}\) and the radial part is selected as the Coulomb potential or the harmonic oscillator potential, i.e., V _r (r) =  ? H/r or V _r (r) = Kr ², respectively. Exact solutions are obtained in the Schrödinger picture by means of a mathematical method named the Nikiforov–Uvarov (NU). The effect of the angle-dependent part on the solution of the radial part is discussed in several values of the NAD potential’s parameters as well as different values of usual quantum numbers.     

The sol–gel chromium-modified V<Subscript>6</Subscript>O<Subscript>13</Subscript> as a cathodic material for lithium batteries

A new V₆O₁₃-based material has been synthesized via the sol–gel route. This sol–gel mixed oxide has been obtained from an appropriate heat treatment of the chromium-exchanged V₂O₅ xerogel performed under reducing atmosphere. This new compound, with the chemical formula Cr_0.36V₆O_13.50, exhibits a monoclinic structure (C2/m) with the following unit cell parameters, a=11.89 Å, b=3.68 Å, c=10.14 Å, β=101.18°. The electrochemical characterization of this compound has been performed using galvanostatic discharge–charge experiments in the potential range 4–1.5 V and completed by ac impedance spectroscopy measurements. It exhibits a specific capacity of about 370 mAh g^?1, which makes the compound Cr_0.36V₆O_13.50 the best one in the V₆O₁₃-based system: 85% of the initial capacity (315 mAh g^?1) after the 35th cycle is still available at C/25 without any polarization. From impedance spectroscopy, a high kinetics of Li transport (D _Li=1.8×10^?9 cm² s^?1) is found at mid-discharge.     

The Existence of Non-negatively Charged Dust Particles in Nonthermal Plasmas

Particles in nonthermal dusty plasmas tend to charge negatively. However several effects can result in a significant fraction of the particles being neutral or positively charged, in which case they can deposit on surfaces that bound the plasma. Monte Carlo charging simulations were conducted to explore the effects of several parameters on the non-negative particle fraction of the stationary particle charge distribution. These simulations accounted for two effects not considered by the orbital motion limited theory of particle charging: single-particle charge limits, which were implemented by calculating electron tunneling currents from particles; and the increase in ion current to particles caused by charge-exchange collisions that occur within a particle’s capture radius. The effects of several parameters were considered, including particle size, in the range 1–10 nm; pressure, ranging from 0.1 to 10 Torr; electron temperature, from 1 to 5 eV; positive ion temperature, from 300 to 700 K; plasma electronegativity, characterized in terms of n ₊/n _e ranging from 1 to 1000; and particle material, either SiO₂ or Si. Within this parameter space, higher non-negative particle fractions are associated with smaller particle size, higher pressure, lower electron temperature, lower positive ion temperature, and higher electronegativity. Additionally, materials with lower electron affinities, such as SiO₂, have higher non-negative particle fractions than materials with lower electron affinities, such as Si.