Monovalent Anions Research Articles

Trivalent anions as probes of the CFTR channel pore.

The cystic fibrosis transmembrane conductance regulator (CFTR) Cl- channel uses positively charged amino-acid side-chains to form binding sites for permeating anions. These binding sites have been investigated experimentally using a number of anionic probes. Mutations that alter the distribution of positive and negative charges within the pore have differential effects on the binding of monovalent versus divalent anions. This study uses patch clamp recording from wild-type and pore-mutant forms of CFTR to investigate small trivalent anions (Co(NO2)63-, Co(CN)3- and IrCl63-) as potential probes of anion binding sites. These anions caused weak block of Cl- permeation in wild-type CFTR (Kd ≥ 700 μM) when applied to the intracellular side of the membrane. Mutations that increase the density of positive charge within the pore (E92Q, I344K, S1141K) increased the binding affinity of these anions 80-280-fold, and also greatly increased the voltage-dependence of block, consistent with fixed charges in the pore affecting monovalent : multivalent anion selectivity. However, high-affinity pore block by Co(NO2)63-apparently did not alter channel gating, a hallmark of high-affinity binding of divalent Pt(NO2)42- ions within the pore. This work increases the arsenal of probes available to investigate anion binding sites within Cl- channel pores.

Grind, shine and detect: mechanochemical synthesis of AIE-active polyaromatic amide and its application as molecular receptor of monovalent anions or nucleotides.

A mechanochemical synthesis of novel polyaromatic amide consisting of 1,3,5-triphenylbenzene and 1,1',2,2'-tetraphenylethylene skeletons has been established. The designed mechanochemical approach using readily available and low-cost equipment allowed a twofold increase in reaction yield, a 350-fold reduction in reaction time and a significant reduction in the use of harmful reactants in comparison to the solution synthesis method. The parameters of Green Chemistry were used to highlight the advantages of the developed synthesis method over the solution-based approach. The title compound was found to exhibit attractive optical properties related to the Aggregation-induced emission (AIE) behaviour. Taking the advantage of AIE-active properties of the synthesized polyaromatic amide, its application as effective and versatile molecular receptor towards detection of monovalent anions, as well as bio-relevant anions - nucleotides, has been demonstrated. The values of the binding constants were at the satisfactory level of 104, the detection limit values were low and ranged from 0.2 μM to 19.9 μM.

Structural Isomers: Small Change with Big Difference in Anion Storage

HighlightsThe effect of small changes in isomers on electrochemical performance have not been focused in batteries and two isomers are reported for Zn-ion batteries here. The isomer tetrathiafulvalene (TTF) could store two monovalent anions reversibly, showing remarkable performance that outperformed most of the reported organic electrode materials for zinc-ion batteries.The isomer tetrathianaphthalene (TTN) could only reversibly store one monovalent anion and upon further oxidation, it would undergo an irreversible solid-state molecular rearrangement to TTF.

Hydrogen-Bonding Assembly Meets Anion Coordination Chemistry: Framework Shaping and Polarity Tuning for Xenon/Krypton Separation.

Hybrid hydrogen-bonded (H-bonded) frameworks built from charged components or metallotectons offer diverse guest-framework interactions for target-specific separations. We present here a study to systematically explore the coordination chemistry of monovalent halide anions, i.e., F- , Cl- , Br- , and I- , with the aim to develop hybrid H-bond synthons that enable the controllable construction of microporous H-bonded frameworks exhibiting fine-tunable surface polarity within the adaptive cavities for realistic xenon/krypton (Xe/Kr) separation. The spherical halide anions, especially Cl- , Br- , and I- , are found to readily participate in the charge-assisted H-bonding assembly with well-defined coordination behaviors, resulting in robust frameworks bearing open halide anions within the distinctive 1D pore channels. The activated frameworks show preferential binding towards Xe (IAST Xe/Kr selectivity ca. 10.5) because of the enhanced polarizability and the pore confinement effect. Specifically, dynamic column Xe/Kr separation with a record-high separation factor (SF=7.0) among H-bonded frameworks was achieved, facilitating an efficient Xe/Kr separation in dilute, CO2 -containing gas streams exactly mimicking the off-gas of spent nuclear fuel (SNF) reprocessing.

Hydrogen‐Bonding Assembly Meets Anion Coordination Chemistry: Framework Shaping and Polarity Tuning for Xenon/Krypton Separation

AbstractHybrid hydrogen‐bonded (H‐bonded) frameworks built from charged components or metallotectons offer diverse guest‐framework interactions for target‐specific separations. We present here a study to systematically explore the coordination chemistry of monovalent halide anions, i.e., F−, Cl−, Br−, and I−, with the aim to develop hybrid H‐bond synthons that enable the controllable construction of microporous H‐bonded frameworks exhibiting fine‐tunable surface polarity within the adaptive cavities for realistic xenon/krypton (Xe/Kr) separation. The spherical halide anions, especially Cl−, Br−, and I−, are found to readily participate in the charge‐assisted H‐bonding assembly with well‐defined coordination behaviors, resulting in robust frameworks bearing open halide anions within the distinctive 1D pore channels. The activated frameworks show preferential binding towards Xe (IAST Xe/Kr selectivity ca. 10.5) because of the enhanced polarizability and the pore confinement effect. Specifically, dynamic column Xe/Kr separation with a record‐high separation factor (SF=7.0) among H‐bonded frameworks was achieved, facilitating an efficient Xe/Kr separation in dilute, CO2‐containing gas streams exactly mimicking the off‐gas of spent nuclear fuel (SNF) reprocessing.

A molecular dynamics simulations study on the modification of aqueous solution structure and dynamics in presence of monovalent salts: An electronic continuum correction approach and effect of ion size

The hydrogen bonding structure and dynamics of water are investigated by varying the concentrations up to 6.18 m for full-charged and the electronic continuum correction with rescaling (ECCR) charged model for NaCl solutions using classical molecular dynamics simulations. We have also considered the seven different (MCl/NaX) salt solutions at 6.18 m with varying monovalent cations (M+) or anions (X-). The first and second solvation shells of water in both full- and ECCR models are affected by NaCl concentrations, and destruction of the tetrahedral network structure is observed. Probability of ion pair formation is higher in KCl and NaF solutions compared to other salts at 6.18 m. The self-diffusion coefficient values of water, Na+ in full-charged, and Cl− in ECCR models are in good agreement with the experimental results. The hydrogen bond lifetime of water does not significantly change with increasing NaCl salt concentrations, but Cl−-water lifetime is significantly lowered in the ECCR model.

A Carbazole-1,8-Disulfonamide-Derived Cryptand Receptor for Anion Recognition.

A novel cryptand-like anion receptor 1 was synthesized in reasonable yield by a one-step condensation reaction. The UV-vis spectroscopic titrations indicated that cryptand 1 bound AcO- in preference to other monovalent anions (including its competing F- and H2PO4-) in CH3CN, generating a 1:1 binding complex with Ka = 51,000 M-1. Moreover, the crystal structures revealed that the acetate ion was encapsulated inside the cryptand's cavity in a 1:1 manner, through multiple N-H···O hydrogen bonds (although having two different crystal forms).

The endowment of monovalent anion selectivity and antifouling property to cross-linked ion-exchange membranes by constructing amphoteric structure

Ion exchange membranes (IEMs) with high monovalent-ion selectivity show promising application in ion resource recovery. In this work, we report a kind of poly(2,6-dimethyl-1,4-phenylene oxide) (PPO)-based on amphoteric ion exchange membranes (AIEMs) having cross-linked structure. Therein, four imidazolium-terminated aliphatic chains (2IM-nC, n = 3, 6, 9, and 12) with varied number of −CH2− were used as crosslinker for cross-linking membrane matrix. Small-angle X-ray scattering tests indicate that the ion cluster sizes of the four AIEMs are evaluated with values of 0.378, 0.384, 0.388 to 0.408 nm, which possibly render the enhanced mono-valent anion selectivity of as-prepared AIEMs. Tested in the electrodialysis (ED) filled with a mixture solution of 0.05 M NaCl + 0.05 M Na2SO4, at current densities of 2.5 mA·cm−2 and 5.0 mA·cm−2, the PSO42-Cl- values of cross-linked AIEM having longer alkyl chains are 20.41 and 22.51, respectively, which are higher than AIEM with shorter cross-linker alkyl chain under the same conditions (3.5). Due to the hydrophilic surface and hydrophilic/negatively charged zwitterionic surface of AIEM, act as useful barriers via physical blocking and electrostatic repulsion, respectively, the anti-fouling performance of IEMs is improved simultaneously. In view of the superior performance, it is believed that the structure–property relationship of AIEM developed here can serve as a guideline for advanced IEMs.

G-Quadruplex-Filtered Selective Ion-to-Ion Current Amplification for Non-Invasive Ion Monitoring in Real Time.

Living cells efflux intracellular ions for maintaining cellular life, so intravital measurements of specific ion signals are of significant importance for studying cellular functions and pharmacokinetics. In this work, de novo synthesis of artificial K+ -selective membrane and its integration with polyelectrolyte hydrogel-based open-junction ionic diode (OJID) is demonstrated, achieving a real-time K+ -selective ion-to-ion current amplification in complex bioenvironments. By mimicking biological K+ channels and nerve impulse transmitters, in-line K+ -binding G-quartets are introduced across freestanding lipid bilayers by G-specific hexylation of monolithic G-quadruplex, and the pre-filtered K+ flow is directly converted to amplified ionic currents by the OJID with a fast response time at 100ms intervals. By the synergistic combination of charge repulsion, sieving, and ion recognition, the synthetic membrane allows K+ transport exclusively without water leakage; it is 250× and 17× more permeable toward K+ than monovalent anion, Cl- , and polyatomic cation, N-methyl-d-glucamine+ , respectively. The molecular recognition-mediated ion channeling provides a 500% larger signal for K+ as compared to Li+ (0.6× smaller than K+ ) despite the same valence. Using the miniaturized device, non-invasive, direct, and real-time K+ efflux monitoring from living cell spheroids is achieved with minimal crosstalk, specifically in identifying osmotic shock-induced necrosis and drug-antidote dynamics.

Tailor-made biochar-based nanocomposite for enhancing aqueous phase antibiotic removal

In the present study, an innovative biochar-based metal(loid) oxide nano-matrix doped hybrid nanocomposite (nMOC) from kitchen waste-derived biochar (KWB) and ZnO/SiO2 was used for aqueous phase tetracycline removal. It involved a three-stage process, entailing thermal conversion of biomass to KWB, synthesis of ZnO/SiO2 nano-matrix, and nMOC fabrication via ball-milling. Advanced characterizations were employed to determine surface chemistry, surface morphology, surface area, and elemental composition, exhibited thermostable, mesoporous, heterogeneous, ZnO/SiO2-doped matrix with rich active surface-functional groups. The nMOC showed excellent performance (95.27 ± 0.304 %) for TC removal through batch mode adsorption study for 7.0 mg L−1 aqueous TC solution at ambient temperature. The sorption data were statistically evaluated through linear and non-linear isotherms, kinetics, and thermodynamics modelling incorporating error function analysis, suggested spontaneous, exothermic, and multilayer chemisorption with complex diffusional adsorption phenomenon. The adsorption mechanisms were governed by, electrostatic interaction, H-bonding, π-π stacking interactions, and pore-filling. Regeneration study demonstrated the maximum efficiency using EDTA (81.39 ± 1.234 %). Experiments on interference by co-existing ions suggested lesser impact by monovalent anions (NO3−) than divalent anions (SO42−), and monovalent cations (NH4+). The nMOC showed enhanced TC adsorption and excellent reusability along with dual benefits of minimization of solid kitchen waste and very effective antibiotic removal from (waste)water.

Influence of crystallographic anisotropy on the electrical conductivity of apatite at high temperatures and high pressures

Abstract The electrical conductivity of apatite single crystals along three main crystalline directions was measured in situ using a YJ-3000t multi-anvil apparatus and a combined system consisting of the impedance/gain-phase analyzer (Solartron 1260) and dielectric interface (Solartron 1296) at 973–1373 K and 1.0–3.0 GPa. The obtained results indicate that the relationship between the electrical conductivity and temperature conforms to the Arrhenius relation. At 2.0 GPa, the electrical conductivity of apatite with relatively high activation enthalpies of 1.92–2.24 eV shows a significant anisotropy with an extremely high anisotropic degree (τ = ~8–16) value. For a given [001] crystallographic orientation, the electrical conductivity of apatite slightly decreases with increasing pressure, and its corresponding activation energy and activation volume of charge carriers are 2.05 ± 0.06 eV and 9.31 ± 0.98 cm3/mol, respectively. All of these observed anomalously high activation enthalpy and positive activation volume values suggest that the main conduction mechanism is related to the monovalent fluorine anion at high temperature and high pressure. Furthermore, three representative petrological average schemes, including the parallel, Hashin-Shtrikman upper bound, and average models were selected to establish the functional relation for the electrical conductivity of the phlogopite-apatite-peridotite rock system along with the volume percentages of apatite ranging from 1 to 10% at 973–1373 K and 2.0 GPa. For a typical Hashin-Shtrikman upper bound model, the electrical conductivity-depth profile for peridotite containing the 10% volume percentage of apatite was successfully constructed in conjunction with our acquired anisotropic electrical conductivity results and available temperature gradient data (11.6 and 27.6 K/km) at depths of 20–90 km. Although the presence of apatite in peridotite cannot explain the high-conductivity anomalies in western Junggar of Xinjiang autonomous region, it may provide a reasonable constraint on those of representative apatite-rich areas.

Tin perovskite transistors and complementary circuits based on A-site cation engineering

Tin halide perovskites have the general chemical formula ASnX3, where A is a monovalent cation and X is a monovalent halide anion. These semiconducting materials can be used to fabricate p-type transistors at low cost and temperature and could be potentially integrated with n-type oxide-based transistors to create complementary circuits. However, the materials suffer from low crystallization controllability and high film defect density, resulting in uncompetitive device performance. Here we show that pure-tin perovskite thin-film transistors can be created using triple A cations of caesium–formamidinium–phenethylammonium. The approach leads to high-quality cascaded tin perovskite channel films with low-defect, phase-pure perovskite/dielectric interfaces. The optimized thin-film transistors exhibit hole mobilities of over 70 cm2 V−1 s−1 and on/off current ratios of over 108, which are comparable with commercial low-temperature polysilicon transistors. The transistors are fabricated using solution-processing methods at temperatures no higher than 100 °C. We also integrate the devices with n-type metal oxide transistors to create complementary inverters with voltage gains of 370, and NOR and NAND logic gates with rail-to-rail switching performance.

Comprehensive AbInitio Investigation of the Phase Diagram of Quasi-One-Dimensional Molecular Solids.

An abinitio investigation of the family of molecular compounds TM_{2}X is conducted, where TM is either TMTSF or TMTTF and X takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from first-principles band calculations and evaluating not only the intermolecular transfer integrals but also the Coulomb parameters, we discuss their material dependence in the unified phase diagram. Furthermore, we apply the many-variable variational MonteCarlo method to accurately determine the symmetry-breaking phase transitions, and show the development of the charge and spin orderings. We show that the material-dependent parameter can be taken as the correlation effect, represented by the value of the screened on-site Coulomb interaction U relative to the intrachain transfer integrals, for the comprehensive understanding of the spin and charge ordering in this system.

Hybrid grafted and hyperbranched anion exchangers for ion chromatography

Novel grafted anion exchangers with covalently bonded hyperbranched functional layers were prepared and evaluated for the separation of monovalent standard inorganic anions and oxyhalides. Preparation of base coating included grafting highly polar N-vinylformamide to the ethylvinylbenzene-divinylbenzene (EVB-DVB) substrate surface in highly polar solvent (methanol) with subsequent hydrolysis of grafted amide polymer in basic media, which resulted in preparation of polymer chains with multiple primary amino groups. Those amino groups were used as attachment points for forming hyperbranched anion-exchange layers using 1,4-butanediol diglycidyl ether and primary mono- or diamine (methylamine or 1,3-diaminopropane, respectively). The effects of hyperbranching reaction cycles number on selectivity were evaluated which revealed that selectivity and capacity can be controlled independently for the covalently bonded stationary phases in contrast to electrostatically bonded phases. It was demonstrated that unlike for electrostatically bonded phases, the intentional increase of crosslink by using primary diamine instead of primary monoamine doesn't cause the shift of selectivity coefficients. It was also shown that crosslink distribution throughout the hyperbranched layer is an important factor determining selectivity of hyperbranched anion exchangers.

Metal-Organic Framework Sub-Nanochannels Formed inside Solid-State Nanopore with Proton Ultra-High Selectivity.

Metal-Organic frameworks (MOFs) have the advantages of high porosity, angstrom-scale pore size, and unique structure. In this work, a kind of MOFs, UiO-66 and its derivatives (including aminated UiO-66-(NH2 )2 and sulfonated UiO-66-(NH-SAG)2 ), were constructed on the inner surface of solid-state nanopores for ultra-selective proton transport. UiO-66 and UiO-66-(NH2 )2 nanocrystal particles were in-situ grown at the orifice of glass nanopores firstly, which were used to investigate the ionic current responses in LiCl and HCl solutions when the monovalent anions (Cl- ) were unchanged. Compared with UiO-66-modifed nanopores, the aminated MOFs modification (UiO-66-(NH2 )2 ) can improve the proton selectivity obviously. However, when the UiO-66-(NH-SAG)2 nanopore is prepared by further post-modification with sulfo-acetic acid, lithium ions can hardly pass through the channel, and the interaction between protons and sulfonic acid groups can promote the transport of protons, thus achieving ultra-high selectivity to protons. This work provides a new way to achieve sub-nanochannels with high selectivity, which can widely be used in ion separation, sensing and energy conversion.

Does the Sign of Charge Affect the Surface Affinity of Simple Ions?

The role the charge sign of simple ions plays in determining their surface affinity in aqueous solutions is investigated by computer simulation methods. For this purpose, the free surface of aqueous solutions of fictitious salts is simulated at finite concentration both with nonpolarizable point-charge and polarizable Gaussian-charge potential models. The salts consist of monovalent cations and anions that are, apart from the sign of their charge, identical to each other. In particular, we consider the small Na+ and the large I- ions together with their charge-inverted counterparts. In an attempt to avoid the interference even between the behavior of cations and anions, we also simulate systems containing only one of the above ions, and determine the free energy profile of these ions across the liquid-vapor interface of water at infinite dilution by potential of mean force (PMF) calculations. The obtained results reveal that, in the case of small ions, the anion is hydrated considerably stronger than the cation due to the close approach of water H atoms, bearing a positive fractional charge. As a consequence, the surface affinity of a small anion is even smaller than that of its cationic counterpart. However, considering that small ions are effectively repelled from the water surface, the importance of this difference is negligible. Further, a change in the hydration energy trends of the two oppositely charged ions is observed with their increasing size. This change is largely attributed to the fact that, with increasing ion size, the factor of 2 in the magnitude of the fractional charge of the closely approaching water atoms (i.e., O around cations and H around anions) outweighs the closer approach of the H than the O atom in the hydration energy. Thus, for large ions, being already surface active themselves, the surface affinity of the anion is larger than that of its positively charged counterpart. Further, such a difference is seen even in the case when the sign of the surface potential favors the adsorption of cations.

Divalent Anion-Induced Biohydrogels with High Strength, Anti-swelling, and Bioactive Capability for Enhanced Skull Bone Regeneration.

Increased intracranial pressure after traumatic brain injury (TBI) is an urgent problem in clinical practice. A pliable hydrogel is preferred for cranioplasty applications after TBI since it can protect brain tissue and promote bone healing. Nevertheless, biohydrogels for cranial bone regeneration still face challenges of poor mechanical properties, large swelling ratios, and low osteogenesis activity. Herein, inspired by Hofmeister effects, biopolymer hydrogels composed of protein and polysaccharides were treated with a Hofmeister series including a series of monovalent and divalent anions. Our results reveal that the divalent anion-cross-linked biohydrogels exhibit stronger mechanical properties and lower swelling ratios compared with monovalent-anion treated gels. Intriguingly, the divalent HPO42- anion induced biohybrid hydrogels with excellent mechanical behaviors (3.7 ± 0.58 MPa, 484 ± 76.7 kPa, and 148.3 ± 6.85 kJ/m3), anti-swelling capability (16.7%), and gradual degradation ability, significantly stimulating osteogenic differentiation and in vivo cranial bone regeneration. Overall, this study may provide new insights into the design of biomimetic hydrogels for treating cranial bone defects after TBI.

Conductive metal-organic frameworks with wheel-shaped metallomacrocycle subunits as high-performance supercapacitor electrodes

The poor conductivities of metal–organic frameworks (MOFs) hinder their direct application as supercapacitor electrode materials. Here, a conductive MOF, MWM-1 (Co/2Ni) ([Co(III)3Ni(III)3Co(II)2Ni(II)2(mba)12(Hdtba)2(H2O)8]n, Hdtba = 2,2́-dithiodibenzoic acid monovalent anion, mba = 2-mercaptobenzoic acid divalent anion), with wheel-shaped metallomacrocyclic subunits, is synthesised using inexpensive H2mba as the ligand. Unlike that of two-dimensional conductive MOFs produced using expensive conductive ligands, the conductivity of MWM-1 (Co/2Ni) originates from the partial replacement of Co(III)/Co(II) ions with Ni(III)/Ni(II) ions in the original molecular metallomacrocyclic backbone. The single-crystal structure of MWM-1 (Co/2Ni) reveals that Ni incorporation does not alter the overall molecular structure of the non-conductive MWM-1 (Co) ([Co(III)3Co(II)2(mba)6(Hdtba)(H2O)4]n) precursor. Studies on the magnetic and conductive properties of MWM-1 (Co/2Ni) and MWM-1 (Co) indicate that Ni doping of MWM-1 (Co) significantly improves its conductivity and, thus, its performance as an electrode material for supercapacitors. This study provides a novel strategy for constructing conductive MOFs, advancing the applicability of MOF materials in energy storage.

A blue-shifted anion channelrhodopsin from the Colpodellida alga Vitrella brassicaformis

Microbial rhodopsins, a family of photoreceptive membrane proteins containing the chromophore retinal, show a variety of light-dependent molecular functions. Channelrhodopsins work as light-gated ion channels and are widely utilized for optogenetics, which is a method for controlling neural activities by light. Since two cation channelrhodopsins were identified from the chlorophyte alga Chlamydomonas reinhardtii, recent advances in genomic research have revealed a wide variety of channelrhodopsins including anion channelrhodopsins (ACRs), describing their highly diversified molecular properties (e.g., spectral sensitivity, kinetics and ion selectivity). Here, we report two channelrhodopsin-like rhodopsins from the Colpodellida alga Vitrella brassicaformis, which are phylogenetically distinct from the known channelrhodopsins. Spectroscopic and electrophysiological analyses indicated that these rhodopsins are green- and blue-sensitive pigments (λmax = ~ 550 and ~ 440 nm) that exhibit light-dependent ion channeling activities. Detailed electrophysiological analysis revealed that one of them works as a monovalent anion (Cl−, Br− and NO3−) channel and we named it V. brassicaformis anion channelrhodopsin-2, VbACR2. Importantly, the absorption maximum of VbACR2 (~ 440 nm) is blue-shifted among the known ACRs. Thus, we identified the new blue-shifted ACR, which leads to the expansion of the molecular diversity of ACRs.

Revisited relativistic Dirac-Hartree-Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 3-112.

The previously described approach for determination of the relativistic atomic X-ray scattering factors (XRSFs) at the Dirac-Hartree-Fock level [Olukayode et al. (2023). Acta Cryst. A79, 59-79] has been used to evaluate the XRSFs for a total of 318 species including all chemically relevant cations [Greenwood & Earnshaw (1997). Chemistry of the Elements], six monovalent anions (O-, F-, Cl-, Br-, I-, At-), the ns1np3 excited (valence) states of carbon and silicon, and several exotic cations (Db5+, Sg6+, Bh7+, Hs8+ and Cn2+) for which the chemical compounds have been recently identified, thus significantly extending the coverage relative to all the earlier studies. Unlike the data currently recommended by the International Union of Crystallography (IUCr) [Maslen et al. (2006). International Tables for Crystallography, Vol. C, Section 6.1.1, pp. 554-589], which originate from different levels of theory including the non-relativistic Hartree-Fock and correlated methods, as well as the relativistic Dirac-Slater calculations, the re-determined XRSFs come from a uniform treatment of all species within the same relativistic B-spline Dirac-Hartree-Fock approach [Zatsarinny & Froese Fischer (2016). Comput. Phys. Comm. 202, 287-303] that includes the Breit interaction correction and the Fermi nuclear charge density model. While it was not possible to compare the quality of the generated wavefunctions with that from the previous studies due to a lack (to the best of our knowledge) of such data in the literature, a careful comparison of the total electronic energies and the estimated atomic ionization energies with experimental and theoretical values from other studies instils confidence in the quality of the calculations. A combination of the B-spline approach and a fine radial grid allowed for a precise determination of the XRSFs for each species in the entire 0 ≤ sin θ/λ ≤ 6 Å-1 range, thus avoiding the necessity for extrapolation in the 2 ≤ sin θ/λ ≤ 6 Å-1 interval which, as was shown in the first study, may lead to inconsistencies. In contrast to the Rez et al. work [Acta Cryst. (1994), A50, 481-497], no additional approximations were introduced when calculating wavefunctions for the anions. The conventional and extended expansions were employed to produce interpolating functions for each species in both the 0 ≤ sin θ/λ ≤ 2 Å-1 and 2 ≤ sin θ/λ ≤ 6 Å-1 intervals, with the extended expansions offering a significantly better accuracy at a minimal computational overhead. The combined results of this and the previous study may be used to update the XRSFs for neutral atoms and ions listed in Vol. C of the 2006 edition of International Tables for Crystallography.