Coordination Number Of Atoms Research Articles

Optimum Particle Size for Gold-Catalyzed CO Oxidation.

The structure sensitivity of gold-catalyzed CO oxidation is presented by analyzing in detail the dependence of CO oxidation rate on particle size. Clusters with less than 14 gold atoms adopt a planar structure, whereas larger ones adopt a three-dimensional structure. The CO and O2 adsorption properties depend strongly on particle structure and size. All of the reaction barriers relevant to CO oxidation display linear scaling relationships with CO and O2 binding strengths as main reactivity descriptors. Planar and three-dimensional gold clusters exhibit different linear scaling relationship due to different surface topologies and different coordination numbers of the surface atoms. On the basis of these linear scaling relationships, first-principles microkinetics simulations were conducted to determine CO oxidation rates and possible rate-determining step of Au particles. Planar Au9 and three-dimensional Au79 clusters present the highest CO oxidation rates for planar and three-dimensional clusters, respectively. The planar Au9 cluster is much more active than the optimum Au79 cluster. A common feature of optimum CO oxidation performance is the intermediate binding strengths of CO and O2, resulting in intermediate coverages of CO, O2, and O. Both these optimum particles present lower performance than maximum Sabatier performance, indicating that there is sufficient room for improvement of gold catalysts for CO oxidation.

Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

AbstractThe design of heterogeneous catalysts is accelerated by the identification of thermochemical reactivity descriptors, which enable the prediction of promising materials through efficient screening. Motivated by previous discoveries of linear scaling relations between the adsorption energies of related atoms and molecules, we present a new scaling between the adsorption energies of metal atoms and metal–adsorbate complexes, which can be used to directly predict catalytically relevant molecular adsorption energies. In contrast to existing models based on the coordination number of surface atoms alone, our model can predict adsorption energies with site‐by‐site resolution considering local structural effects and also has potential extensions to include contributions of neighboring metal identity in alloy systems. Integration of this scaling with a previously identified model for metal–metal interactions enables the accurate prediction of molecular adsorption energies on nanoparticles by performing only a small set of slab‐based calculations.

Tetrylenes based on 1,10-phenanthroline-containing diol: the synthesis and application as initiators of ε-caprolactone polymerization

Treatment of 4,7-dichloro-2,9-dimethyl-1,10-phenanthroline with two equivalents of p-tert-butylphenol in the presence of К2СО3 afforded 4,7-di(4-tert-butylphenoxy)-2,9-dimethyl-1,10-phenanthroline (1). Monolithiation of 1 with lithium diisopropylamide followed by treatment with benzophenone resulted in 1-(4,7-bis-p-tert-butylphenoxy-9-methyl-1,10- phenanthrolin-2-yl)methyl-1,1-diphenylethanol (2). 1-(4,7-Bis-p-tert-butylphenoxy-9-hydroxy (diphenyl)methyl-1,10-phenanthrolin-2-yl)-1,1-diphenylethanol (3), a tetradentate ONNO ligand, was prepared analogously from 2. The interaction of 3 with 1 eq. of Lappert’s germylene or stannylene M[N(SiMe3)2]2 (M = Ge, Sn) led to the corresponding germylene 4 and stannylene 5 in moderate yields. According to 1Н, 13С, and 119Sn NMR spectroscopy data, stannylene 5 is monomeric in solution and the coordination number of tin atom is 4. Tetrylenes 4 and 5 demonstrated high activity as initiators of bulk polymerization of e-caprolactone which leads to high-molecular-weight polymers with relatively narrow molecular weight distribution.

Electronic Spectra and Structure of Molten Mixtures xNa2O–Re2O3–(100–x)B2O3 (Re = Pr, Nd)

The results of the spectral studies of molten mixtures xNa2O–Re2O3–(100–x)B2O3 (Re = Pr, Nd; x = 0–50) at 1273 K are reported. In both the mixtures, the cyclical changes in the coordination numbers of boron atoms, for which the limits of the concentration variation of fourfold coordinated boron groups are specified, are observed with an increase in the concentration of Na2O. It is shown that the coordination numbers of the Pr(III) and Nd(III) ions increase from 6 to 8 in the range from 0 to 10 mol % of Na2O.

Coordination Polyhedra MC n (M Is s-Metal Atom) in Crystal Structures

The crystallochemistry of compounds containing s-metal atoms in the carbon environment has been analyzed using the method of Voronoi–Dirichlet intersecting sectors and polyhedra. The chemical nature of the s metal has been found to affect the characteristics of the Voronoi–Dirichlet polyhedra. It is shown that the volume of Voronoi–Dirichlet polyhedron is practically independent of the coordination number of the s-metal atom.

Planar impacts on nanocrystalline SiC: a comparison of different potentials

Silicon carbide ceramics under shock loading is an important aspect in studying their physical and mechanical properties. Molecular dynamics simulations have been carried out using Tersoff-1989, Tersoff-1994, Tersoff-2005 and Vashishta potentials, respectively. The Hugoniot states including compression stress, shear stress, temperature and shock wave velocity are calculated, as well as shock-induced plasticity and the shock wave fronts. A comprehensive comparison among different potentials, as well as comparison to current available experiments, has been made. Tersoff-1989, Tersoff-1994 and Tersoff-2005 potentials are easily to overestimate the shock stress, shear stress and temperature, as well as shock wave velocity, while Vashishta potential shows excellent agreement with experimental data. The Hugoniot elastic limit is ~ 14.5 GPa and the maximum shear stress is ~ 6 GPa using Vashishta potential which are in good agreement with experiments, while Tersoff-like potentials yield much higher values. Due to differences in radial distribution function among these potentials, Vashishta potential is prone to produce plasticity and structural phase transformation basing on the statistics of the coordination numbers of atoms. Besides, the shock wave fronts show little difference among these potentials under elastic shock compression at low particle velocity. However, when it comes to high shock intensity resulting in plasticity or phase transition, the Tersoff-1989 and Tersoff-1994 produce the widest shock wave fronts, followed by Tersoff-2005, while Vashishta potential has the narrowest wave front. By comprehensive comparisons, the Vashishta potential is demonstrated to be the most suitable one to describe the silicon carbides ceramics under shock loadings. Our work provides useful information to select a suitable potential to study the shock response of silicon carbides ceramics using molecular dynamics simulations.

Structure of tri-aqua-tris-(1,1,1-tri-fluoro-4-oxo-pentan-2-olato)cerium(III) as a possible fluorescent compound.

Luminescence due to the d-f transition of Ce3+ is quite rare in metal-organic complexes where concentrate quenching frequently occurs. One of the possible ways to avoid this is to design an architecture with elongated metal-metal distances. In the structure of the title complex, tri-aqua-tris-(1,1,1-tri-fluoro-4-oxo-pentan-2-olato-κ2O,O')cerium(III), [Ce(C5H4F3O2)3(H2O)3], the CeIII complex is linked to neighbouring ones by hydrogen bonding. Within the complex, the CeIII atom is coordinated by nine O atoms from three 1,1,1-tri-fluoro-4-oxo-pentan-2-olate (tfa) anions as bidentate ligands and three water mol-ecules as monodentate ligands. Thus, the coordination number of CeIII atom is nine in a monocapped square-anti-prismatic polyhedron. The F atoms of all three independent CF3 groups in tfa are disordered over two positions with occupancy ratios of about 0.8:0.2. The inter-molecular hydrogen bonds between the ligands involve tfa-water inter-actions along the [110] and [1-10] directions, generating an overall two-dimensional layered network structure. The presence of the F atoms in the tfa anion is responsible for an increased inter-molecular metal-metal distance compared to that in the analogous acetyl-acetonate (acac) derivatives. Fluorescence from Ce3+ is, however, not observed.

Chemical order in Ge-Ga-Sb-Se glasses

The short range order in Ge30Ga5Sb10Se55 and Ge21Ga5Sb10Se64 glasses was investigated by X-ray (XRD) and neutron diffraction (ND) as well as extended X-ray absorption fine structure (EXAFS) measurements at the Ge, Ga, Sb and Se K-edges. Large scale structural models were obtained by fitting simultaneously the experimental data sets by reverse Monte Carlo (RMC) simulation technique. It was found that Ge, Sb and Se atoms follow the Mott-rule and have 4, 3 and 2 nearest neighbors, respectively. The average coordination number of the Ga atoms was around 4. The structure of these glasses can be described by the chemically ordered network model: the Ge–Se, Ga–Se and Sb–Se bonds are the most prominent while Ge–Ge and Ge–Sb bonds are formed only in Se-poor compositions. Models generated by RMC contained some long distances (0.3–0.4 Å higher than the usual covalent bond lengths) between Ge–Se and/or Ge–Ge pairs. Dedicated simulation runs confirm the existence of these bonds.

A sp2+sp3 hybridized carbon allotrope transformed from AB stacking graphyne and THD-graphene

New carbon allotropes can be designed by combining sp, sp2 and sp3 three hybridization states. And the hybridization states or coordination numbers of carbon atoms can be changed by applying high pressure on carbon materials. In this study, a common high pressure phase (named as TBBC) transformed from AB-stacking graphyne or THD-graphene is predicted. Its kinetic stability is examined using finite displacement method. We find that the sp2 and sp3 hybridized carbon atoms behave different vibration features at high frequency region. Both graphene-like and diamond-like vibration peaks occurs. Phase transition energy barriers from both graphyne and THD-graphene to TBBC are estimated. Electronic structure calculations show that the TBBC is an indirect semiconductor with a bandgap of 0.66 eV. The ideal tensile strength of TBBC is high in [0001] and [11¯00] directions, but is weak along [12¯10] direction.

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation.

Using density functional theory (DFT) calculations, we have comprehensively investigated the structure and the hydrogen evolution reaction (HER) catalytic activity for pristine and monovacancy defected WP systems. It was revealed that the (101) surface can have the most exposure for the WP structure. The calculated free energy values of H* (ΔGH*) show that the (101) surface can exhibit good HER catalytic activity, where the top site over the W atoms can act as the most active site for HER due the existence of antibonding characteristics after adsorbing H*. Moreover, we have proposed an effective strategy through the introduction of a monovacancy to further improve the HER activity of the WP system. It was found that the formation of the W-monovacancy can significantly improve HER activity since the decreased coordination number of the correlative atoms brings some new active sites around the defect. Particularly, these systems can even exhibit considerably high HER activity over a wide range of hydrogen coverage. Clearly, all these fascinating findings at the atomic level can be beneficial for realizing highly efficient nonprecious HER electrocatalysts based on tungsten phosphide and even other transition metal phosphides in the near future.

Titanium-based thin films for protective coatings prepared by TVA (Thermionic Vacuum Arc) technology

The aim of the present work is to achieve the controlled synthesis of Ti and Mg thin films, with compact structure and extremely smooth surface, by using the Thermionic Vacuum Arc (TVA) technology, from elemental powder of titanium and magnesium. The thin film exhibits an amorphous structure, with polycrystalline grain mainly being Mg hexagonal phase and small amount of hexagonal Ti. Grain mean size was estimated to be ~120nm by statistical analysis of measured Feret diameter of projected area of grain. The phases were tested by mean of Cohen method applied to electron diffraction results. No oxide (MgO, TiO2,) lines could be identified from electron diffraction. Debye-Scherrer dimension, estimated from electron diffraction profile is ~4 nm. The analysis of amorphous part from diffraction profile show different coordination number for Mg and Ti atoms.

Theoretical calculation of atomic and physical properties of some low-dimensional nanomaterials

Low-dimensional nanomaterials have drawn much attention among the researchers due to exhibition of superior material properties. No literature values are available for some of the most important physical and atomic properties of these low-dimensional materials. So the present work investigates and reports some of the most important atomic and physical properties like atomic packing factor, theoretical density and coordination number of low-dimensional nanomaterials e.g. fullerene (zero-dimensional), carbon nanotube (one-dimensional), graphene, silicene and germanene (two-dimensional), which are otherwise not calculated before. The atomic packing factor varies with dimension and structure of material, while the theoretical density varies with dimension of material. Graphene and fullerene shows the highest and lowest packing efficiency respectively, while CNT and silicene shows the highest and lowest theoretical density. All the low-dimensional materials have same coordination number because of their hexagonal structure

Phase stability and mechanical properties of Mo1-xNx with 0 ≤ x ≤ 1

First-principle density-functional calculations coupled with the USPEX evolutionary phase-search algorithm are employed to calculate the convex hull of the Mo-N binary system. Eight molybdenum nitride compound phases are found to be thermodynamically stable: tetragonal β-Mo3N, hexagonal δ-Mo3N2, cubic γ-Mo11N8, orthorhombic ε-Mo4N3, cubic γ-Mo14N11, monoclinic σ-MoN and σ-Mo2N3, and hexagonal δ-MoN2. The convex hull is a straight line for 0 ≤ x ≤ 0.44 such that bcc Mo and the five listed compound phases with x ≤ 0.44 are predicted to co-exist in thermodynamic equilibrium. Comparing the convex hulls of cubic and hexagonal Mo1-xNx indicates that cubic structures are preferred for molybdenum rich (x < 0.3) compounds, and hexagonal phases are favored for nitrogen rich (x > 0.5) compositions, while similar formation enthalpies for cubic and hexagonal phases at intermediate x = 0.3–0.5 imply that kinetic factors play a crucial role in the phase formation. The volume per atom Vo of the thermodynamically stable Mo1-xNx phases decreases from 13.17 to 9.56 Å3 as x increases from 0.25 to 0.67, with plateaus at Vo = 11.59 Å3 for hexagonal and cubic phases and Vo = 10.95 Å3 for orthorhombic and monoclinic phases. The plateaus are attributed to the changes in the average coordination numbers of molybdenum and nitrogen atoms, which increase from 2 to 6 and decrease from 6 to 4, respectively, indicating an increasing covalent bonding character with increasing x. The change in bonding character and the associated phase change from hexagonal to cubic/orthorhombic to monoclinic cause steep increases in the isotropic elastic modulus E = 387–487 GPa, the shear modulus G = 150–196 GPa, and the hardness H = 14–24 GPa in the relatively narrow composition range x = 0.4–0.5. This also causes a drop in Poisson's ratio from 0.29 to 0.24 and an increase in Pugh's ratio from 0.49 to 0.64, indicating a ductile-to-brittle transition between x = 0.44 and 0.5.

Simulation of metal ion coordination sphere in crystals with fluorite structure

Using quantum-chemical methods, it has been found that the structure of fluorite coincides with the symmetry and coordination number of central calcium atom in the (Oh)-Ca7F14 cluster. The Ca–F and F–F interatomic distances in the cluster are 3–4% shorter than in the crystal. The symmetry of the (Oh)–(ScCa6F14)+ cluster mimicking the cationic defect after the β-decay of 45Ca does not correspond to the energy minimum. The increase in the cation charge from 1.79 to 2.80 a. u. reduces the radius of the first coordination sphere by 0.14 A. For ytterbium dihalides, the bond lengths Yb–F 2.344, Yb–Cl 2.897 A and the cation charges 1.81, 1.64 a. u., respectively, have been found.

A new lanthanum(III) complex containing acetyl-acetone and 1H-imidazole.

In the title complex, di-aqua-(1H-imidazole-κN3)(nitrato-κ2O,O')bis-(4-oxo-pent-2-en-2-olato-κ2O,O')lanthanum(III), [La(C5H7O2)2(NO3)(C3H4N2)(H2O)2], the La atom is coordinated by eight O atoms of two acetyl-acetonate (acac) anions acting as bidentate ligands, two water mol-ecule as monodentate ligands, one nitrate anions as a bidentate ligand and one N atom of an imidazolate (ImH) molecule as a monodentate ligand. Thus, the coordination number of the La atom is nine in a monocapped square anti-prismatic polyhedron. There are three types of inter-molecular hydrogen bonds between ligands, the first involving nitrate-water O⋯H-O inter-actions running along the [001] direction, the second involving acac-water O⋯H-O inter-actions along the [010] direction and the third involving an Im-nitrate N-H⋯O inter-action along the [100] direction (five inter-actions of this type). Thus, an overall one-dimensional network structure is generated. The mol-ecular plane of an ImH molecule is almost parallel to that of a nitrate ligand, making an angle of only 6.04 (12)°. Inter-estingly, the ImH plane is nearly perpendicular to the planes of two neighbouring acac ligands.

Synthesis and molecular structure of catena((μ2-4,4,10,10-tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecane-2,8-dione-O,O')- aquadinitratocadmium(II))

A coordination polymer, catena((μ2-4,4,10,10-tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecane- 2,8-dione-O,O')-aquadinitratocadmium(II) {[Cd(C11H20N4O2)(H2O)(NO3)2]} n } (I), has been prepared for the first time from cadmium(II) nitrate and the bicyclic bisurea 4,4,10,10-tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecane-2,8-dione (TTSU). Its molecular structure has been determined (CIF file CCDC no. 903387). Triclinic crystals: space group P1, a = 8.9967(4) A, b = 9.6011(4) A, c = 12.5131(7) A, α = 76.307(4)°, β = 73.465(5)°, γ = 63.310(5)°, V = 918.26(8) A3, ρcalc = 1.789 g/cm3, Z = 2. The Rietveld refinement was carried out at 293 K to confirm the single-phase constitution of the obtained powder sample of I: a = 8.9972(4) A, b = 9.6104(4) A, c = 12.5203(4) A, α = 76.373(3)°, β = 73.485(3)°, γ = 73.485(3)°, V = 919.80(6) A3. A number of lines not corresponding to the main phase and not identified from PDF-2 database are observed on the powder X-ray diffraction pattern. The Rietveld refinement showed that the sample contains 91.4 wt % of the main compound I and 8.6 wt % of the TTSU nitrate admixture. The cadmium atom is coordinated by the O(1) and O(1)i atoms of two molecules of the organic ligand (L) generated by the symmetry operation (i1–x,–y,–z), the O(2)ii atom of the third ligand L molecule bound with the supporting one with the symmetry operation (ii–x,–y,–z), a water molecule, and a bidentate and a monodentate nitrate anions. The coordination number of the cadmium atom is 7, the coordination polyhedron is a distorted pentagonal bipyramid. The Cd···Cd distance is 4.0208 (3) A.

Novel Zn(II) complexes with non-steroidal anti-inflammatory ligand, flufenamic acid: Characterization, topoisomerase I inhibition activity, DNA and HSA binding studies

A series of new Zn(II) complexes with flufenamic acid (flu) has been synthesized, namely [Zn3(dmso)2(flu)6] (1), [Zn3(flu)6(py)2] (2), [Zn(flu)2(tmen)] (3), [ZnCl(flu)(neo)] (4), and [Zn(cyclam)(flu)2] (5), where py=pyridine, tmen=N,N,N′,N′-Tetramethylethylene diamine, neo=2,9-Dimethyl-1,10-phenanthroline and cyclam=1,4,8,11-Tetraazacyclotetradecane. These complexes have been characterized by infrared spectroscopy, single-crystal X-ray structure analysis, elemental and thermal analysis. All complexes contain deprotonated flufenamic acid coordinated via carboxylato group to zinc atoms, but their structures differ in the carboxylato binding mode, the coordination number of the central atom, the shape of the coordination polyhedra and the resultant supramolecular structures. Furthermore, an interaction of complexes with calf-thymus DNA (CT DNA) and human serum albumin (HSA) has been investigated by spectroscopic techniques. Moreover, the complexes 1 and 2 inhibit the catalytic activity of topoisomerase I at 60μM.

The Effect of Coordination Number and Bandgap of Titanium Oxide for Oxygen Reduction Reaction

Polymer electrolyte membrane fuel cell (PEMFC) are attracted attention as power source in the next generation. However, PEMFC should be achieved the low cost and the long service time in order to realize the wide-spread commercialization. As one of the ultimate solution for these issues, non-platinum electrocatalyst has been reported. In particular, group 4 or 5 transition-metal based-oxide such as Ta, Zr or Ti-based oxide showed high activity of oxygen reduction reaction (ORR) under the acidic conditions. [1] In these oxide catalyst, it is concluded that ORR is occurred at the oxygen vacancy site. [2] Ti based oxide is attracted attention especially as the candidate of non-platinum cathode catalyst, because its chemical stability and natural abundance are higher than other material. Titanium dioxide is known as semiconductor, therefore, it needs to create the electron conductivity when used as electrocatalyst. Fortunately, the electron conductivity of titanium dioxide is improved by the oxygen vacancy site; the most famous example is Ti2O3, Ti3O5, and Ti4O7 as known as titanium suboxides. Thus, the concept of many researchers is efficiently creation of a lot of oxygen vacancy site. On the other hand, titanium dioxide is as well known as photocatalyst material. In water oxidation of photocatalytic reaction, it is reported that a four coordinated titanium showed higher activity that a six coordinated titanium. [3] Moreover, the reaction site in case of the theoretical calculation and using the single crystal is thought low coordination site on surface. [4] Although the low coordination site play important role in water oxidation which is reverse reaction of ORR, it is left out of consideration in ORR. In this study, the effect of coordination number of titanium atom for ORR activity in acidic conditions was investigated. In addition, the relationship between its bandgap and ORR activity was also examined, because bandgap of titanium oxide is narrowed by introduction of oxygen vacancy site to crystal structure. The oxygen vacancy site into titanium oxide was introduced by using the chemical reductant. First, a titanium oxide was mixed with sodium tetrahydroborate as the chemical reductant. Little pure water was added to mixture, and then this mixture was calcined at 300ºC, 400 ºC, 500ºC, 600ºC, and 700ºC. Finally, obtained sample was washed with pure water. Those crystalline structure were decided by XRD and raman spectroscopy. The coordination number and the atomic valence were estimated by XAFS analysis. The bandgap was evaluated from diffuse reflection spectrum by UV-vis spectroscopy. The ORR activity was judged from difference curve of cyclic voltammograms between oxygen flow and argon flow conditions in 0.1 M HClO4. The clearly relationship between the coordination number of titanium and ORR activity was not founded. At this time, it is thought that this difference between ORR and photocatalytic water oxidation may attribute presence or absence of photoexcitation process. In contrast, the bandgap of preparation material and ORR activity was associated. This suggested presumably that the change of band structure by formation of the donner state introduced oxygen vacancy plays important role for ORR.

Chemical Selectivity at Grain Boundary Dislocations in Monolayer Mo1-xWxS2 Transition Metal Dichalcogenides.

Grain boundaries (GBs) are unavoidable crystal defects in polycrystalline materials and significantly influence their properties. However, the structure and chemistry of GBs in 2D transition metal dichalcogenide alloys have not been well established. Here we report significant chemical selectivity of transition metal atoms at GB dislocation cores in Mo1-xWxS2 monolayers. Different from classical elastic field-driven dislocation segregation in bulk crystals, the chemical selectivity in the 2D crystals originates prominently from variation of atomic coordination numbers at dislocation cores. This observation provides atomic insights into the topological effect on the chemistry of crystal defects in 2D materials.

Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures.

In the present work, C-F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICbl) was theoretically studied at the ONIOM(BP86/6-311++G(d,p):PM6)+SMD level of theory. Dispersion effects were introduced by employing Grimme's empirical dispersion at the ONIOM(BP86-D/6-311++G(d,p):PM6)+SMD level. In the first stage of the study, cobalamin was characterized in terms of the coordination number of the central cobalt atom. The ONIOM(BP86/6-311++G(d,p):PM6) results showed that the base-off form of the system is slightly more stable than its base-on counterpart (ΔE=E base-off-E base-on~-2kcal/mol). The inclusion of dispersive forces in the description of the system stabilizes the base-on form, which becomes as stable as its base-off counterpart. Moreover, in the latter case, the energy barrier separating both structures was found to be negligible, with a computed value of 1.02kcal/mol. In the second stage of the work, the reaction CoICbl+CH3F → MeCbl + F- was studied considering the base-off and the base-on forms of CoICbl. The reaction that occurs in the presence of the base-on form of CoICbl was found to be kinetically more favorable (ΔE ≠=13.7kcal/mol) than that occurring in the presence of the base-off form (ΔE ≠=41.2kcal/mol). Further reaction-force analyses of the processes showed that the energy barrier to C-F bond cleavage arises largely due to structural rearrangements when the reaction occurs on the base-on form of the CoICbl complex, but is mainly due to electronic rearrangements when the reaction takes place on the base-off form of the complex. The latter behavior emerges from differences in the synchronicity of the bond strengthening/weakening processes along the reaction path; the base-on mode of CoICbl is able to decrease the synchronicity of the chemical events. This work gives new molecular-level insights into the role of Cbl-based systems in the cleavage of C-F bonds. These insights have potential implications for research into processes for degrading fluorine-containing pollutants.