Ionic Dimer Research Articles

Cr-catalysed ethylene dimerization in an ionic liquid-organic solvent biphasic system with perfect 1-butene selectivity.

Cr-catalyzed ionic liquid-organic biphasic ethylene dimerization was realized with 100% 1-butene selectivity. The perfect α-olefin selectivity can be rationalized in terms of the poor solubility of the oligomerized long-chain olefins in ionic liquids, and enables the establishment of a dimerization process without any complicated and energy-intensive catalyst and byproduct separation processes.

The phenomena of radiative association and charge transfer observed in Ar H and Ar H collisions

The aim of the present theoretical work is the characterization of argonium, namely, the molecular ions and , revealed in the last decade in the Crab Nebula and the PKS 1823-211 galaxy. The intent is to scrutinize the radiative processes of association, , and charge transfer, . To accomplish these two tasks, the corresponding potential-energy curves and dipole moments are chosen to construct the ground and the two first excited molecular states. Once all the required curves are well established and their physical and spectroscopic values are contrasted with previous published data, the cross sections, for the formation of the ionic dimer by radiative association and for the radiative charge transfer in the collisions, are computed quantum-mechanically at lower and higher energies. Finally, the temperature-dependent rate coefficients are calculated, and the numerical results are discussed and fitted to a selected analytical expression.

Safe and selective anticancer agents from tetrafluorinated azobenzene-imidazolium ionic liquids: Synthesis, characterization, and cytotoxic effects.

A new series of tetrafluorinated azobenzene-imidazolium salts is reported. The azobenzene and imidazolium moieties were functionalized with long alkyl chains and connected via a methylene spacer of varying lengths (n = 3-12). They were characterized using FTIR and NMR spectroscopy, and elemental microanalysis. The cytotoxic potential of these ionic dimers against neuroblastoma (SHSY-5Y), estrogen-positive breast cancer cells (MCF-7), triple-negative breast cancer cells (MDA-MB-231), cervical cancer cells (HeLa), and human skin fibroblasts (Hs27) was evaluated using the MTT assay. The cytotoxicity of these ionic liquids (ILs) was dependent on the spacer length. A cut-off effect was observed, wherein the cytotoxicity of the ILs was enhanced by increasing the nonpolar, hydrophobic spacer length up to a threshold and the potency was leveled off upon chain elongation. All ILs exhibited selective and remarkable inhibition potentials against HeLa cells in a dose-dependent manner, which was 2-22 times stronger than that of etoposide, a clinical anticancer drug. These ILs were less toxic toward skin fibroblasts as implied by much higher IC50 values. The long-spacer ILs (n = 7-10) were very selective toward HeLa cells. They had a broad safety window with selectivity indices ranging between 5.6 and 11.0. The selectivity of these compounds toward HeLa cells may serve as a new strategy for the design and development of safe and effective chemotherapeutics.

Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+

We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theory based noniterative or approximate iterative treatments of triple excitations when applied to the determination of highly accurate potential energy curves (PECs) of ionic dimers, such as the XΣg+2 electronic ground state of Rb2 +. Such computations are of current interest for the understanding of ion-atom interactions in the ultracold regime. We demonstrate that these CC methods lead to an unphysical long-range barrier for the Rb2 + system. The barrier is small but spoils the long-range behavior of the PEC. The effect is also found for other X2 + systems, such as X = Li, Na, and K. Calculations using a flexible framework for obtaining leading perturbative triples corrections derived using an analytic CC singles and doubles energy derivative formulation demonstrate that the origin of this problem lies in the use of T̂3 amplitudes obtained from approximate CC singles, doubles, and triples amplitude equations. It is shown that the unphysical barrier is related to a symmetry instability of the underlying Hartree-Fock mean-field solution, leading to orbitals representing two +0.5-fold charged ions in the limit of separated fragments. This, in turn, leads to a wrong 1/R asymptote of the interaction potential computed by perturbation-based CC approximations. Physically meaningful perturbative corrections in the long-range tail of the PEC may instead be obtained using symmetry-broken reference determinants.

Helium-nitrogen mixtures at high pressure

The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. Among these high-pressure compounds, the monoclinic structure of ${\mathrm{HeN}}_{22}$ consists of neutral He atoms, partially ionic dimers ${\mathrm{N}}_{2}^{\ensuremath{\delta}\ensuremath{-}}$, and lanternlike cages ${\mathrm{N}}_{20}^{\ensuremath{\delta}+}$, showing a certain amount of charge transfer within the nitrogen framework. The monoclinic (${\mathrm{HeN}}_{20}{)}^{\ensuremath{\delta}+}{\mathrm{N}}_{2}^{\ensuremath{\delta}\ensuremath{-}}$ may be quenchable to ambient pressure with the estimated energy density of 10.44 kJ/g, which is $\ensuremath{\sim}2.4$ times larger than that of trinitrotoluene, indicating a very promising high-energy-density material.

Quantum coherence, quantum Fisher information and teleportation in the Ising-Heisenberg spin chain model of a heterotrimetallic Fe − Mn − Cu coordination polymer with magnetic impurity

The effect of non-uniform magnetic fields on the Ising-Heisenberg chain of a heterotrimetallic coordination compound $\mathrm{Fe-Mn-Cu}$, modeling a magnetic impurity on one dimer is studied. This impurity is configured by imposing non-uniform magnetic fields on each sites of $j-$th interstitial ionic dimer $\mathrm{Mn}^{2+}-\mathrm{Cu}^{2+}$ of the chain model. The quantum coherence and pairwise entanglement between spin-1/2 magnetic $\mathrm{Mn}^{2+}-\mathrm{Cu}^{2+}$ ion dimers clearly depend on the site which the impurity is located. It is demonstrated that when the magnetic impurity is considered for one magnetic dimer, by altering Ising nodal exchange interaction and Heisenberg anisotropy parameter of the impurity dimer, the entanglement can be enhanced to the maximal value 1 at a special fixed magnetic field. Moreover, we find that the quantum Fisher information of the model with magnetic impurity behaves considerably different from the original model. Besides of the quantum resources like concurrence, we prove that the quantum Fisher information can be used as new quantum tool for estimating the quantum phase transition in the model under consideration. On the other hand, thermal teleportation can be significantly optimized by adjusting the magnetic impurity, and a strong increase in the average fidelity is observed. Finally, the magnetic impurity can be manipulated to locally control the thermal entanglement, coherence, quantum Fisher information and teleportation unlike the original model where it is done globally.

Crystallization in a One-Dimensional Periodic Landscape

We consider the crystallization problem for a finite one-dimensional collection of identical hard spheres in a periodic energy landscape. This issue arises in connection with the investigation of crystalline states of ionic dimers, as well as in epitaxial growth on a crystalline substrate in presence of lattice mismatch. Depending on the commensurability of the radius of the sphere and the period of the landscape, we discuss the possible emergence of crystallized states. In particular, we prove that crystallization in arbitrarily long chains is generically not to be expected.

Crystallization in the hexagonal lattice for ionic dimers

We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some reference distance between different atomic types and include repulsive terms for atoms of the same type, which are typical assumptions in models for ionic dimers. Our goal is to show a two-dimensional crystallization result. More precisely, we give conditions in order to prove that energy minimizers are connected subsets of the hexagonal lattice where the two atomic types are alternately arranged in the crystal lattice. We also provide explicit formulas for the ground-state energy. Finally, we characterize the net charge, i.e. the difference of the number of the two atomic types. Analyzing the deviation of configurations from the hexagonal Wulff shape, we prove that for ground states consisting of [Formula: see text] particles the net charge is at most of order [Formula: see text] where the scaling is sharp.

Trapping ionic dimers of dinuclear peroxido mandelato complexes of vanadium(V) into cavities constructed from \u0394- and \u039b-[Ni(phenanthroline)3]2+ cations: a precursor to Ni(VO3)2

A nickel‒vanadium metal–organic hybrid compound [Ni(phen)3]2[(V2O2(O2)2((S)-mand)2)][(V2O2(O2)2((R)-mand)2)]·18H2O (phen = 1,10-phenanthroline, mand2− = mandelato(2−) ligand, C6H5–CO–COO2−) (1) was prepared and characterized by spectral methods, X-ray structure analysis and simultaneous DTA and TG measurements. The crystal structure of 1 contains both Δ and Λ enantiomers of the [Ni(phen)3]2+ cations that construct sandwich layers along the crystallographic axis c, in between which sit the vanadium(V) complex anions. These are present as ionic dimers in the form of a robust {[(V2O2(O2)2((S)-mand)2)][(V2O2(O2)2((R)-mand)2)]}4− species. The two individual anions are coupled by a pair of weak, yet significant attractions between two vanadium atoms and two peroxido ligands of the adjacent anion at V‒O distances 2.660 Å. The 51V NMR spectrum of the compound in DMSO solution revealed a complicated course of decomposition reactions of the anion, which led to formation of the [(V2O4(S,R-mand)2]2− anion as a single product. The metal–organic hybrid compound 1 is converted by thermal decomposition into a potential anode material for lithium-ion batteries Ni(VO3)2.

Mechanism of the Absorption of CO2 in Ionic Liquid Dimer

The density functional theory (DFT) calculations with the modern continuum solvation model (IEFPCM-SMD) was used to study the mechanism of CO2 absorption at room temperature using ionic liquid such as, [EMIM][BF4] (1-ethyl-3-methylimidazolium tetrafluoroborate) monomer and dimer ionic liquid [IL] dimer comprises two couple of anions and cations, so that more intermolecular interactions are established than in the single IL pair. In this paper, we determined the minimum energy structures and to determine the possible binding sites for CO2 absorption in [EMIM][BF4] monmer and dimer; by comparing the relative minimum energy of [EMIM][BF4] in the presence and in absence of CO2. It was found that CO2 is stabilized by the multiple interactions with several anions. When CO2 penetrates the IL monomer or dimer, through gas-to-liquid diffusion, the O-C-O (CO2)-BF4 intermolecular bond is likely to be formed immediately and bind the CO2 molecule. This result suggests that ionic liquid dimer is suitable for the absorption of CO2.
 Asiat. Soc. Bangladesh, Sci. 45(1): 137-144, June 2019

Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe2+ colliding with Xe.

A quantum formalism and classical treatment have been used for electrons and nuclei, respectively, in a hybrid method in order to study the dynamics of electronically ground-state ionic xenon dimer, Xe2+, in its parent gas. A semiempirical Diatomics In Molecules approach has been used to model the effective electronic Hamiltonian with different sets of input diatomic potentials (ionic and neutral). Non-reactive scattering and collision induced dissociation cross-sections have first been calculated and then injected in a Monte Carlo code for the simulations of the transport coefficients and dissociation rate constant calculated at ambient temperature and atmospheric pressure. Selected transport coefficients, such as Xe2+ mobility for which experimental measurements are available, have been compared to experimental results while transversal and longitudinal diffusion coefficients are compared to pseudo-experimental data obtained from inverse method calculations. Investigation of rotational-vibrational effects and the influence of different sets of ionic and neutral diatomic potentials have been studied.

Supramolecular Self‐Assembly of Ionic Discotic Liquid Crystalline Dimer with DNA at Interfaces

AbstractNanoarchitectonics through ionic self‐assembly at interfaces is an attractive approach to obtain advanced functional materials. Here, a novel discotic dimer‐DNA complex hybrid system has been investigated at air‐water and air‐solid interfaces. The ionic discotic liquid crystalline dimer consisted of two triphenylene cores linked via alkyl spacer with a imidazolium moiety. At air‐water interface, the dimer formed a stable monolayer with a reversible collapse. The surface manometry results suggested that the condensed phase of the monolayer consisted of molecules arranged in an edge‐on conformation. To understand the folding behavior of the molecules, DFT calculations were carried out which showed that the quantum chemically optimized folded‐form of the molecule was electronically more stable than its unfolded‐form. Upon adding DNA to the subphase, a complex monolayer was formed with enhanced stability as was indicated by increased collapse pressure and decreased limiting area. Importantly, this complexation enabled an efficient and stable multilayer formation on silicon substrates with layers as many as 40. Since both DNA and discotic dimer molecules share common properties of one‐dimensional charge transport with compatible structures, this complex film could serve as a model system for organic electronics.

Microscopic theory for coupled atomistic magnetization and lattice dynamics

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known inter-atomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double anti-ferromagnetic materials, as well as, charge density waves induced by a non-uniform spin structure are given. In the final parts, a set of coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and damped driven mechanical oscillator for the ...

Thermodynamic properties of the 1-butyl-3-methylimidazolium mesilate ionic liquid [C4mim][OMs] in condensed phase, using molecular simulations

This work presents a molecular dynamics simulation study of the vapor-liquid equilibrium curve for the 1-butyl-3-methylimidazolium mesilate ionic liquid [C4mim][OMs] along with other thermodynamic properties in condensed phase, such as: densities, surface tension, heats of vaporization, constant pressure heat capacities, and the dielectric constant. The latter were obtained using molecular simulation calculations employing a new non-polarizable classical force field developed in this work, for this ionic liquid experimental thermodynamic properties as well as calculated properties by molecular simulations are very scarce in the literature.The development of the force field for the [C4mim][OMs] ionic liquid involved first the parameterization of all-atom non-polarizable force fields for two well-studied imidazolium ionic liquids [C4mim][BF4], in order to validate first against existing experimental and calculated thermodynamic properties using molecular simulations. Even though many transferable force fields for ionic liquids have been developed in the past years, some of these force fields predict extremely well structural properties such as densities and radial distribution functions etc., while other force fields fail to predict accurately heats of vaporization, condensed phases properties such as dielectric constant and transport properties such as viscosity, diffusivity, and vice versa.The force fields developed in this work are centered on the OPLS functional, and were parameterized using a simple and robust methodology focused mainly in electrostatic charges determination and in the refinement of the most representative dihedral angles. The calculation of the electrostatic charges follows the methodology proposed by Salas et al. (J. Chem. Theory Compute. 2015, 11, 683–693) involving the inclusion of polarization effects in quantum mechanical calculations in order to represent implicitly the solvent by employing the experimental or calculated dielectric constant in conjunction with a restrain electrostatic potential fitted to an ionic liquid dimer, to account for the inclusion of solvation coordination effects.The dihedral angles were parameterized simultaneously from the energetic differences in molecular conformations between ab-initio calculations and the energies obtained with the classic force field. The force field validation for the ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate, [C4mim][BF4], and 1-butyl-3-metilimidazolium hexafluorophosphate [C4mim][PF6], gave good agreement for the properties calculated compared with experimental and literature results.Our motivation for this work focused mostly in force field development for specific individual ionic liquids capable of reproducing thermodynamic properties in condensed phase, such as density, heats of vaporization, surface tension, and static dielectric constants for applications oriented as absorption and reaction media for QM/MM and free energy calculations.

The assessment of thrombotic markers utilizing ionic versus non-ionic contrast during coronary angiography and intervention trial.

To determine how two different types of iodinated contrast media (CM), low-osmolar ionic dimer ioxaglate (Hexabrix) and iso-osmolar non-ionic dimer iodixanol (Visipaque), affect multiple indices of hemostasis. In vitro models demonstrate differential effects of ionic and non-ionic CM on markers of hemostasis. This blinded endpoint trial randomized 100 patients to ioxaglate or iodixanol. The primary endpoint was change in endogenous thrombin potential (ETP) following diagnostic angiography. Secondary endpoints included change in markers of fibrinolysis [tissue plasminogen activator (tPA) and plasminogen activator inhibitor 1 (PAI-1)] and platelet aggregation following diagnostic angiography and percutaneous coronary intervention (PCI) with bivalirudin. Data are presented as median [interquartile range]. ETP significantly decreased after diagnostic angiography in both ioxaglate (baseline 1810 nM*minute [1540-2089] to post-angiography 649 nM*minute [314-1347], p < 0.001) and iodixanol groups (baseline 1682 nM*minute [1534-2147] to post-angiography 681 nM*minute [229-1237], p < 0.001), but the decrease was not different between CM (p = 0.70). There was a significant increase in ETP during PCI (n = 45), despite the use of bivalirudin, suggesting a prothrombotic effect of PCI (post-angiography 764 nM*minute [286-1283] to post-PCI 1081 nM*minute [668-1552], p = 0.02). There were no significant differential effects on tPA, PAI-1, and markers of platelet activity. There were no significant differential effects between ioxaglate and iodixanol. Both CM led to significant reductions in thrombin generation and no significant effects on fibrinolytic activity or platelet activity, thereby contributing to a favorable antithrombotic milieu. © 2016 Wiley Periodicals, Inc.

Analysis of cross-reactivity among radiocontrast media in 97 hypersensitivity reactions

Results Ninety-seven patients were included. CR occurred between ionic monomers (IMs) in 2 cases, between non-ionic monomers (NIMs) in 93 cases, between an ionic dimer (ID) and an IM in 1 case, between NIMs and IMs in 38 cases, between NIMs and IDs in 29 cases, between non-ionic dimers (NIDs) and IMs in 9 cases, between IDs in 13 cases, and between NIMs in 65 cases. Multiple correspondence analyses identified two subgroups of RCM in which CR was frequent: Group A (iodixanol, iopamidol, iomeprol, iohexol, ioversol), which share two identical N-(2, 3-dihydroxypropyl) carbamoyl side chains that could be the antigen determinant (also present in other drugs), and Group B (ioxaglate, iobitridol). Conclusion From this largest study of CR between RCM, we demonstrate that frequent CR between RCM does not follow the current chemical classification. Thus, we propose reclassifying RCM, and also suggest re-challenging sensitized patients with RCM from a different CR subgroup than that of the RCM initially involved.

Computational Study of Monosubstituted Azo(tetrazolepentazolium)-Based Ionic Dimers.

The structures of monosubstituted azo(tetrazolepentazolium) cations (N11CHR(+)), oxygen-rich anions such as N(NO2)2(-), NO3(-), and ClO4(-), and the corresponding ion pairs are investigated using ab initio quantum chemistry calculations. The substituents (R) used are H, F, CH3, CN, NH2, OH, OCH3, N3, NF2, and C2H3. The stability of the protonated cation is explored by examining the decomposition pathway of the protonated cation (N11CH2(+)) to yield molecular N2 fragments. The heats of formation of these cations, which are based on isodesmic (bond type conserving) reactions, are dependent on the nature of the substituents. Ionic dimer structures are obtained, but side reactions including proton transfer, binding, and hydrogen bonding are observed in the gas phase. Implicit solvation studies are performed to determine the solution properties of the ion pairs.

Which iodinated contrast media is the least cytotoxic to human disc cells?

BackgroundIodinated contrast media (CM) is commonly used for various intradiscal injections such as in discography and endoscopic spinal surgery. However, CM has been shown to be toxic to renal tissue due to its ionic strength and osmolarity and as a result of iodine-induced cytotoxicity, which has raised concern over whether there are similar negative effects on disc cells. PurposeThis in vitro study was designed to identify the least cytotoxic iodinated CM to the human disc cell among four different physiochemical iodinated contrast dyes. Study designIn vitro laboratory study. MethodsIntervertebral disc tissue was obtained by discectomy from a total of 10 lumbar disc patients undergoing surgery and disc cells were isolated. The human disc cells were grown in 3D alginate bead culture with 0, 0.1, 10, and 100 mg/mL CM solutions (ionic dimer, ionic monomer, non-ionic dimer, and non-ionic monomer) and mannitol as a control for 2 days. The living cells were analyzed with trypan blue staining. Fluorescence-activated cell sorting analysis was performed using Annexin V and propidium iodide (PI) and 3D alginate bead immunostaining to identify live, apoptotic, and necrotic cells. ResultsHuman disc cell death was time- and dose-dependent in response to CM and more necrosis was observed than apoptosis. In addition, non-ionic dimeric CM (iodixanol) showed the least toxic effect on human disc cells, followed by non-ionic monomeric (iopromide), ionic dimeric (ioxaglate), and ionic monomeric CM (ioxithalamate). ConclusionsContrast media is cytotoxic to human disc cells in a dose- and time-dependent manner. This in vitro study revealed that, among four different CM preparations, non-ionic dimeric CM is the least detrimental to human disc cell viability. Careful attention should be paid to the type of CM chosen for discography and endoscopic spinal surgery. It is also necessary to investigate the detrimental effects of CM on disc cells and disc degeneration in further in vivo studies.

Analysis of cross‐reactivity between radio ‐contrast media in 97 hypersensitivity reactions

Sensitized skin tests can be used to analyze cross-reactivity (CR) between radio -contrast media (RCM) and to guide the choice of alternative RCM for subsequent injections. To analyze the CR between different RCM. Between 2006 and 2012, a retrospective study from was performed using data collected from patients who had skin tests with nine different RCM after a non-tolerated injection of RCM, followed by a substitution test with another RCM. Patients with a positive test patch, prick or intradermal test and/or a non-tolerated re-challenge of RCM were included. Ninety-seven patients were included. CR occurred between ionic monomers (IMs) in 2 cases, between non-ionic monomers (NIMs) in 93 cases, between an ionic dimer (ID) and an IM in 1 case, between NIMs and IMs in 38 cases, between NIMs and IDs in 29 cases, between non-ionic dimers (NIDs) and IMs in 9 cases, between IDs in 13 cases, and between NIMs in 65 cases. Multiple correspondence analyses identified two subgroups of RCM in which CR was frequent: Group A (iodixanol, iopamidol, iomeprol, iohexol, ioversol), which share two identical N-(2, 3-dihydroxypropyl) carbamoyl side chains that could be the antigen determinant (also present in other drugs), and Group B (ioxaglate, iobitridol). From this largest study of CR between RCM, we demonstrate that frequent CR between RCM does not follow the current chemical classification. Thus, we propose reclassifying RCM, and also suggest re-challenging sensitized patients with RCM from a different CR subgroup than that of the RCM initially involved.

Proton Transport Pathways in an Acid–Base Complex Consisting of a Phosphonic Acid Group and a 1,2,3-Triazolyl Group

The proton transport pathways in an acid-base complex consisting of a phosphonic acid group and a 1,2,3-triazolyl group were studied using density functional theory (DFT) calculations in terms of stable configurations and transition states of the molecular or ionic dimers and trimers and verified by proof-of-concept experiments including experimental measurements of overall conductivity and (1)H NMR and FTIR spectroscopy of the methylphosphonic acid (MPA) and 1,2,3-triazole (Tri) complex as well as overall proton conductivity of polymeric blend of poly(vinylphosphonic acid) (PVPA) and poly(4-vinyl-1H-1,2,3-triazole) (PVTri). From the DFT calculations of dimers and trimers composed of ethylphosphonic acid (EPA), Tri, and their deprotonated counterparts, it was concluded that the intermolecular hydrogen bonds of the transition states corresponding to proton transport are much shorter than those of stable configurations, but the O-H and N-H bonds are much longer than those of stable configurations. The tautomerization activation energy decreases from 0.927-1.176 eV in Tri-Tri dimers to 0.336-0.444 eV in the EPA-Tri dimers. From the proof-of-concept experiments, about a 50 fold increase in overall conductivity was observed in the MPA-Tri complex consisting of 10% (molar ratio) MPA compared to pure Tri, and the calculated activation energy is consistent with the experimental activation energy evaluated from temperature dependence of proton conductivity of pure Tri and the MPA-Tri complex. In addition, the fast proton exchange between MPA and Tri, consistent with the DFT calculations, was verified by (1)H NMR and FTIR spectroscopy. Finally, a polymeric blend of PVPA and PVTri was prepared, and its proton conductivity at about 2.1 mS·cm(-1) in anhydrous state at 100 °C was observed to be significantly higher than that of PVPA or of poly(VPA-co-1-vinyl-1,2,4-triazole). The proton conductivity of the polymeric PVPA and PVTri blend in humidity state is in the same range as that of NAFION 117.