Imidazole Molecules Research Articles

Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te)

The ambident reactivity of small-sized XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te) molecules towards the imidazole molecule (IMZ) has been investigated using wave function (MP2) and Density Functional Theory (B3LYP, B3LYP-D3). Molecular electrostatic potentials (MEPs) and frontier molecular orbitals of monomers are computed to rationalise the regioselectivity of IMZ towards XAHs. The chemical bonding of each complex is described in the framework of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) paradigms. The symmetry-adapted perturbation theory (SAPT) is employed to assess the physical nature of the interactions. Our findings suggest that XAHs mainly bind to IMZ through H-bonding and chalcogen-bonding interactions of weak to moderate strength, with binding energies ranging from −3.1 to −17.6 kcal/mol at the MP2/aug-cc-pVDZ(-PP) level. Topological QTAIM descriptors reveal all H-bonds between IMZ and XAHs to be purely noncovalent contacts, while chalcogen bonds of halogenated XAHs (X = F, Cl, Br) show a partial covalent character. SAPT2 calculations indicate that both H-bonded and chalcogen-bonded complexes are mainly stabilised by electrostatic interactions. Insights drawn from this study are expected to constitute the bedrock for further investigations about noncovalent interaction between middle to big-sized chalcogen-containing molecules and imidazole derivatives.

Synthesis and characterization of a new 1-methyl imidazole derived ligand with its ionic complexes Pd(II) and Pt(IV) and study of biological activity as anticancer and antioxidant

The preparation and spectral identification of metal complexes for Pd(II) and Pt (IV) ions with new heterocyclic azo dye as ligand 2′[2′-(1-Hydroxy-4-methyl phenyl)azo] −1-methyl imidazole (HPA-1-MeI) were prepared by reacting diazonium chloride salt solution of 2-amino -4- methyl phenol with 1-methyl imidazole in alkaline ethanolic solution. Differing spectral techniques have been used to study the structures of the azo dye ligand (HPA-1-MeI) and chelate complexes such as elemental analysis (C.H.N), spectrum, 1H NMR, FT-IR, UV-Vis, XRD, thermal analysis (TGA-DTA), FE-SEM, and magnetic measurements. The molar conductivity indicates that the Pd(II) complex is not an electrolyte and does not contain conductive species, while the Pt(IV)-complex is the electrolyte because it contains Cl outside the coordination sphere. The results confirmed that the ligand (N, N, O) behaves as a tridentate and coordinates to the metal ion via the nitrogen atom of the azomethine group (CN) of heterocyclic imidazole molecule, nitrogen atom of the azo group (NN) which is the farthest of imidazole ring and the oxygen atom of the phenolic ring. Antioxidant studies of synthesized compounds were also performed by measuring the DPPH radical scavenging assay. The DPPH radical scavenging assay was used to measure the antioxidant activity of produced compounds and compared them with the known antioxidant ascorbic acid. However, in vitro anticancer and toxicity of ligand (HPA-1-MeI) and Pd (II)-Complex were assessed by MTT cytotoxicity assay against breast cancer cell line (MCF-7). Furthermore, molecular docking studies have been conducted on the potent compounds that have several crucial interactions with STI-571 proteins.

Tunable mechanochromic luminescence via surface protonation of pyridyl-substituted imidazole crystals

The emission wavelength shift in mechanochromic luminescence is extended via protonation of pyridyl-substituted imidazole molecules near the crystal surface.

A pH-responsive cerium-imidazole decorated ZIF-8 to achieve self-healing barrier property for epoxy coating on Al alloy by controlled release

Ce-based imidazole complex (Ce-IM/ZIF-8) nanoparticles (NPs) were fabricated by doping cerium ions (Ce3+ /Ce4+) in zeolite imidazolate framework-8 (ZIF-8) through a one-pot co-precipitation method. The stimuli-responsive release of Ce3+/Ce4+ species from the Ce-IM/ZIF-8 NPs under acidic conditions was confirmed by UV–Vis spectroscopy. Electrochemical impedance spectroscopy and scanning electron microscope were applied to evaluate the corrosion inhibition efficiency of Ce-IM/ZIF-8 NPs on bare aluminum alloy, and it demonstrates that the released Ce3+/Ce4+, Zn2+ ions and imidazole could absorb on the surface of Al alloy by chelating effect, forming a compact corrosion barrier on the Al substrate. Furthermore, the Ce-IM/ZIF-8 NPs were encapsulated into epoxy (EP) resin to obtain a composite coating, and it is found that when the NPs addition amount was 1 wt%, the EP-based composite coating exhibits excellent corrosion barrier and promising self-healing ability, with its impedance at 0.01 Hz maintaining 2.2 × 108 Ω·cm2 even after 6 cycles of aging tests (720 h), which could be ascribed to the synergistic inhibition of released Ce ions and imidazole molecules on Al substrate beneath the defective coating.

Flexible side arms of ditopic linker as effective tools to boost proton conductivity of Ni8-pyrazolate metal-organic framework

Two primitive metal-organic frameworks (MOFs), NiL1 and NiL2, based on Ni8O6-cluster and ditopic pyrazolate linkers, L1 (with rigid alkyne arms) and L2 (with flexible alkyne chains), were prepared. The proton conductivities of these MOFs in pristine form and imidazole-encapsulated forms, Im@NiL1 and Im@NiL2, were measured and compared. Upon introduction of imidazole molecules, the proton conductivity could be increased by 3 to 5 orders of magnitude and reached as high as 1.72 × 10−2 S/cm (at 98% RH and 80 °C). Also, whether imidazole molecules were introduced or not, Ni8O6-based MOFs with L2 in general gave better proton conductivity than those with L1 signifying that flexible side arms indeed assist proton conduction probably via establishment of efficient proton-conducting channels along with formation of highly ordered domains of water/imidazole molecules within the network cavities. Beyond the active Ni8O6-cluster, tuning flexibility of linker pendants serves as an alternative approach to regulate/modulate the proton conductivity of MOFs.

Phonon Transport and Thermoelectric Properties of Imidazole-Graphyne.

The pentagon has been proven to be an important structural unit for carbon materials, leading to different physical and chemical properties from those of hexagon-based allotropes. Following the development from graphene to penta-graphene, a breakthrough has very recently been made for graphyne—for example, imidazole-graphyne (ID-GY) was formed by assembling experimentally synthesized pentagonal imidazole molecules and acetylenic linkers. In this work, we study the thermal properties and thermoelectric performance of ID-GY by combining first principle calculations with the Boltzmann transport theory. The calculated lattice thermal conductivity of ID-GY is 10.76 W/mK at 300 K, which is only one tenth of that of γ-graphyne (106.24 W/mK). A detailed analysis of the harmonic and anharmonic properties, including the phonon group velocity, phonon lifetime, atomic displacement parameter, and bond energy curves, reveals that the low lattice thermal conductivity can be attributed to the low Young’s modulus, low Debye temperature, and high Grüneisen parameter. Furthermore, at room temperature, ID-GY can reach a high ZT value of 0.46 with a 5.8 × 1012 cm−2 hole concentration, which is much higher than the value for many other carbon-based materials. This work demonstrates that changing structural units from hexagonal to pentagonal can significantly reduce the lattice thermal conductivity and enhance the thermoelectric performance of carbon-based materials.

Two Coexisting Forms of Simple Molecules for Directing Sesqui-Unit-Cell Zeolite Nanosheets

Feasible strategies are desirable for preparing zeolitic nanosheets with opener porosities and more accessible active sites. Highly delaminated FER nanosheets (ECNU-17) with unit-cell scale thickness were hydrothermally synthesized using a simple, small, and low-cost imidazole molecule as the sole organic structure-directing agent (OSDA). The single OSDA directed the formation of the FER framework, while the π–π stacked OSDAs terminated the growth perpendicular to the zeolite sheets. The ECNU-17 nanosheet is only 2.9 nm in thickness, corresponding to one and a half FER unit cells along a-axis. With open hierarchical porosity and an enhanced external surface area of 253 m2 g–1, ECNU-17 is endowed with improved mass transport and a significantly increased number of active acid sites accessible to bulky organic molecules. The ultrathin sheets of ECNU-17 aluminosilicate display excellent activity and selectivity for the protection reaction of benzaldehyde with pentaerythritol as well as the cracking of 1,3,5-triisopropylbenzene.

A New Solid-State Proton Conductor: The Salt Hydrate Based on Imidazolium and 12-Tungstophosphate.

We report the structure and charge transport properties of a novel solid-state proton conductor obtained by acid–base chemistry via proton transfer from 12-tungstophosphoric acid to imidazole. The resulting material (henceforth named Imid3WP) is a solid salt hydrate that, at room temperature, includes four water molecules per structural unit. To our knowledge, this is the first attempt to tune the properties of a heteropolyacid-based solid-state proton conductor by means of a mixture of water and imidazole, interpolating between water-based and ionic liquid-based proton conductors of high thermal and electrochemical stability. The proton conductivity of Imid3WP·4H2O measured at truly anhydrous conditions reads 0.8 × 10–6 S cm–1 at 322 K, which is higher than the conductivity reported for any other related salt hydrate, despite the lower hydration. In the pseudoanhydrous state, that is, for Imid3WP·2H2O, the proton conductivity is still remarkable and, judging from the low activation energy (Ea = 0.26 eV), attributed to structural diffusion of protons. From complementary X-ray diffraction data, vibrational spectroscopy, and solid-state NMR experiments, the local structure of this salt hydrate was resolved, with imidazolium cations preferably orienting flat on the surface of the tungstophosphate anions, thus achieving a densely packed solid material, and water molecules of hydration that establish extremely strong hydrogen bonds. Computational results confirm these structural details and also evidence that the path of lowest energy for the proton transfer involves primarily imidazole and water molecules, while the proximate Keggin anion contributes with reducing the energy barrier for this particular pathway.

Aggregation induced emission based active conjugated imidazole luminogens for visualization of latent fingerprints and multiple anticounterfeiting applications

Aggregation-induced emission based organic heterocyclic luminogens bearing conjugated electronic structures showed much attention due to its excellent fluorescence in aggregation state. In this communication, a novel conjugated blue light emitting imidazole molecule is synthesized by one pot multicomponent reaction route is reported for the first time. The prepared molecule exhibits a strong fluorescence in aggregation state with exceptional properties, such as high purity, inexpensive, eco-friendly, large scale production, high photostability, etc. By considering these advantages, a new fluorescence based platform has been setup for in-situ visualization of latent fingerprints and its preservation by spray method followed by Poly(vinyl alcohol) masking. A clear and well defined fluorescence fingerprint images are noticed on variety of surfaces by revealing level 1–3 ridge features upon ultraviolet 365 nm light exposure. The dual nature of binding specificity as well as excellent fluorescence properties permits the visualization of latent fingerprints for longer durations (up to 365 days) with superior contrast, high sensitivity, efficiency, selectivity and minimal background hindrance. We further fabricated unclonable invisible security ink for various printing modes on valuable goods for protection against forging. The developed labels are displaying uniform distribution of ink and exceptional stability under various atmospheric environments. The development of long preservative information using aggregation-induced emission based luminogen opens up a new avenue in advanced forensic and data security applications.

Synthesis and Structural Characterization of Half-Sandwich Arene–Ruthenium(II) Complexes with Bis(imidazol-1-yl)methane, Imidazole and Benzimidazole

Mono- and binuclear arene–ruthenium(II) complexes with imidazole-containing ligands were prepared by the reaction of the ligands (L1 = bis(imidazole-1-yl)methane; ImH = 1H-Imidazole; BImH = 1H-Benzimidazole) with [(p-cym)Ru(µ-Cl)2]2 dimers. When bis(imidazole-1-yl)methane reacted with [(p-cym)Ru(µ-Cl)2]2 in methanol, a binuclear complex of the type [Ru2(L1)2(p-cym)2Cl2]Cl2 (2) with cyclic structure was synthesized, whereas by using acetonitrile as a solvent under the same reaction conditions, an unexpected C–N bond cleavage was observed, and a complex of formula [Ru(ImH)2(p-cym)Cl]Cl (1) with coordinated imidazole molecules was obtained. Another type of arene–ruthenium complex [Ru(BImH)(p-cym)Cl2] (3) was obtained by the reaction of benzimidazole and [(p-cym)Ru(µ-Cl)2]2. All compounds were characterized by spectral (FT-IR, NMR 1H, 13C) and single-crystal X-ray diffraction methods; their catalytic activity in transfer hydrogenation and the cytotoxicity against MCF-7 and HepG2 cells were evaluated.

Preparation of Mixed ligand Complexes of Heterocyclic Azo Quinoline Ligand and Imidazole Molecule with Some of Divalent Transition Ions and their Biological Activity Against Multi Drug Resistance Pathogenic Bacteria

Heterocyclic azo compound 2-(8-quinolyl azo)-4,6-dimethyl phenol as a primary ligand and imidazole molecule as a secondary ligand in the basic medium were prepared with novel mixed ligand complexes of Hg(II), Mn(II), Ni(II), Co(II) and Cu(II) ions, these compounds were characterized by Mass, 1HNMR, IR, UV-Vis, Magnetic susbtibility and Molar Conductivity, which suggested octahedral conductivity. Free ligands and five mixed ligand complexes of Hg(II), Mn(II), Ni(II), Co(II) and Cu(II) metal ions with a general formula of [M(L1)(L2)2C1] against eight pathogenic multidrug resistance bacteria, six G-ve bacteria (Pr. mirabilis, S. typhi, E. coli, P. aeroginosa, A. baumanii and K. pneumoniae) and two G+ve bacteria (E. faecalis and S. aureus) were capable of antimicrobial efficacy. The findings show that free ligands have had stronger antibacterial activity on S. Bacterial isolation of typhi and P. aeroginosa relative to other isolates. As for the effectiveness of metal complexes, compared to G+ve bacteria, they usually have a large antibacterial effect on G-ve bacteria, whereas the Hg(II) ion complex has a higher antibacterial effect on most bacterial isolates compared to other metal complexes. Compared with other metal complexes, Mn (II) ion complexes demonstrated poorer antibacterial activity..

One-pot synthesis of novel triphenyl hexyl imidazole derivatives catalyzed by ionic liquid for acid corrosion inhibition of C1018 steel: Experimental and computational perspectives

Five novel triphenyl hexyl imidazole derivatives were synthesized with excellent yields (78–91%) in the presence of pyridinium-based ionic liquid as catalyst. The structures of all designed compounds were confirmed through spectral methods and their purity were tested by means of thin-layer chromatography, showing one-spot. The adsorption performance and inhibitive action of imidazole compounds on the C1018 steel alloy corrosion in molar HCl medium at 323 K were examined. The applied approaches were electrochemical trainings (electrochemical impedance spectroscopy [EIS], potentiodynamic polarization [PDP], linear polarization resistance [LPR] corrosion rate, and potential vs. time), and surface examination (field emission scanning electron microscopy [FESEM]). The findings analysis exhibited that the protection capacity augmented with increasing the additive dose to reach 89.6–98.1% with 2.0 × 10−3 mol/L of imidazole derivatives. PDP profiles designated that the imidazole derivatives perform as mixed-kind inhibitors. The triphenyl hexyl imidazole molecules were adsorbed at the interface of C1018 steel/HCl following the Langmuir isotherm model. The free energy of adsorption process values showed a competitive chemical and physical adsorption of prepared imidazole compounds on the C1018 steel interface. The outcomes from the potential of zero charge (Epzc) investigations support the above interpretations. The FESEM analysis of the corroded C1018 steel in the absence and presence of studied imidazole inhibitors evidently exhibited different findings. Furthermore, the relation between the protection abilities and the structure of inhibitors molecules was discussed by applying the theoretical study of density function theory (DFT) and Monte Carlo (MC) simulations.

Effect of OH, NH2 and OCH3 groups on the corrosion inhibition efficacy of three new 2,4,5-trisubstituted imidazole derivatives on mild steel in acidic solutions: Experimental, surface and DFT explorations

Three new imidazole derivatives namely,4-(4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl)phenol (IM1), 4-(4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl)benzenamine (IM2), 2,4,5-tris(4-methoxy phenyl)-1H-imidazole (IM3) were synthesized using microwave irradiation method. The noteworthy highlights of this method are safe reaction profiles, broad substrate scope, short run time, catalyst-free, excellent yields, economical, solvent-free, and simple workup conditions. The structural characterization of all the imidazole derivatives has been confirmed by 1HNMR and mass spectral techniques. The corrosion inhibition potential of all the imidazoles was explored using weight loss and electrochemical methods. The imidazole derivative (IM1) bearing a hydroxyl group exhibited maximum corrosion inhibition efficiency compared to other imidazoles (up to 96%). Strong adsorption of studied imidazole molecules followed the Langmuir model with very good correlation coefficients. The calculated Gibbs free energy of adsorption values suggested the mixed type of adsorption (physisorption and chemisorption). The polarization measurements indicated studied imidazole derivatives as mixed types of corrosion inhibitors. Further, scanning electron microscopy (SEM), XPS and XRD were performed to study the surface morphology of Mild steel (MS) surface. Quantum chemical calculations (DFT) was used to prove the obtained inhibition efficiencies (η %).

The controlling role of new imidazole-based ionic liquids on the corrosion rate of steel rebars in the cement pore solution

The new group of ionic liquids based on imidazole molecule has been considered as promising anti-corrosion additives (admixed additives) to protect the steel rebars in the cement pore solution. In this paper, four new ionic liquids based on imidazole molecule are synthesized and characterized. Herein, the corrosion prevention properties of new ionic liquids are explored by chemical and electrochemical tests. The electrochemical tests proved that the new ionic liquids hinder both the cathodic and anodic processes and increase the corrosion resistance. The mass loss tests indicated that the performance capabilities of the synthesized ionic liquids are between 76% and 95%. Here, the new compounds reduce the corrosion of the steel rebars in the cement pore solution. This situation depends on the type of cation and the concentrations of ionic liquids. The responsibility of ionic liquids as anti-corrosion additives is centered on their adsorption ability. Langmuir isotherm is the best isotherm for the adsorption process. The obtained Gibbs free energies point to chemi-physisorption of ionic liquids.

Asymmetric Roles of Two Histidine Residues in Streptococcus pyogenes Cas9 Catalytic Domains upon Chemical Rescue.

CRISPR-Cas9 technology has been at the forefront of the field of biology. The Streptococcus pyogenes (SpyCas9) protein forms a complex with guide RNA and can recognize and cleave double-stranded DNA through hybridization based on 20 base pairings. SpyCas9 has two nuclease domains, HNH and RuvC, each of which cuts each DNA strand, and both contain critical histidine residues. Although previously reported crystal structures provide useful geometric information, the extent to which these residues functionally contribute to catalysis is unknown. Here, we mutated histidine residues on HNH and RuvC domains to alanine or glycine and attempted to rescue the enzymatic activity by adding the imidazole molecule, using an in vitro DNA cleavage assay. H840A and H840G exhibited rescued enzymatic activity on the HNH domain following imidazole addition, suggesting that H840 acts as a general base. We also tested various chemicals and found that the pKa of imidazole derivatives, and not their molecular shape, correlated with the rescue effect. In contrast, both H983A and H983G on the RuvC domain did not exhibit a rescue effect following imidazole addition. Our chemical rescue approach will provide crucial insight into understanding Cas9 catalysis, complementing structural analyses.

Imidazole-graphyne: a new 2D carbon nitride with a direct bandgap and strong IR refraction.

Six-membered rings are common building blocks of many carbon structures. Recent studies have shown that penta-graphene composed of five-membered carbon rings have properties very different from that of graphene. This has motivated the search for new carbon structures. Among this is cp-graphyne, composed of carbon pentagons and bridged by acetylenic linkers. However, the bandgap of cp-graphyne, like that of graphene, is zero, making it unsuitable for applications in electronics. Herein, we show that a new two-dimensional (2D) carbon nitride structure formed by assembling the five-membered imidazole molecules with acetylenic linker can overcome this limitation. Named ID-GY, this new material not only has a direct band gap of 1.10 eV, but it is dynamically and mechanically stable and can withstand temperatures up to 1200 K. In addition, due to its porous and anisotropic geometry, the Young's modulus of ID-GY along the diagonal direction is lower than that of most 2D materials reported previously. Equally important, ID-GY exhibits strong refraction near infrared (IR) and has potential for applications in nanoelectronics and optical devices. These results, based on density functional theory, can stimulate experimental studies.

Linker Defects Triggering Boosted Oxygen Reduction Activity of Co/Zn-ZIF Nanosheet Arrays for Rechargeable Zn-Air batteries.

The poor electronic conductivity and low intrinsically electrocatalytic activity of most metal-organic frameworks (MOFs) greatly limit their direct applications as oxygen reduction reaction (ORR) electrocatalysts. In this work, it is reported that introduction of linker defects can effectively trigger the ORR activity of leaf-shaped zeolitic imidazolate framework (ZIF) by increasing the intrinsic activity of metal sites and electrical conductivity. Experimental results show that part of imidazole molecules is successfully removed from ZIF after a low-temperature thermal treatment without destroying its structure integrity, resulting in the formation of unsaturated metal sites and faster electron transport rate. Consequently, the ZIF with imidazole molecules defects (D-ZIF) exhibits a superior ORR activity than the pristine ZIF, possessing an onset potential of 0.86V and higher half-wave potential of 0.60V. Furthermore, the home-made Zn-air batteries with D-ZIF as air cathode exhibit high open-circuit voltage and well cycling stability. The developed linker-deficient modulation strategy can provide a new prospect to enable MOF-based electrocatalysts with efficient catalytic activity.

A general implementation of time-dependent vibrational coupled-cluster theory.

The first general excitation level implementation of the time-dependent vibrational coupled cluster (TDVCC) method introduced in a recent publication [J. Chem. Phys. 151, 154116 (2019)] is presented. The general framework developed for time-independent vibrational coupled cluster (VCC) calculations has been extended to the time-dependent context. This results in an efficient implementation of TDVCC with general coupling levels in the cluster operator and Hamiltonian. Thus, the convergence of the TDVCC[k] hierarchy toward the complete-space limit can be studied for any sum-of-product Hamiltonian. Furthermore, a scheme for including selected higher-order excitations for a subset of modes is introduced and studied numerically. Three different definitions of the TDVCC autocorrelation function (ACF) are introduced and analyzed in both theory and numerical experiments. Example calculations are presented for an array of systems including imidazole, formyl fluoride, formaldehyde, and a reduced-dimensionality bithiophene model. The results show that the TDVCC[k] hierarchy converges systematically toward the full-TDVCC limit and that the implementation allows accurate quantum-dynamics simulations of large systems to be performed. Specifically, the intramolecular vibrational-energy redistribution of the 21-dimensional imidazole molecule is studied in terms of the decay of the ACF. Furthermore, the importance of product separability in the definition of the ACF is highlighted when studying non-interacting subsystems.

Retraction Note to: Site Specific Interaction Between TiO2 Nanoparticles and Phenanthrimidazole-A First Principles Quantum Mechanical Study.

Understanding the interaction between the nanomaterials and bioactive molecules are of current interest due to the potential application of nanomaterial in biomedical field. The structural, electronic and optical properties of newly synthesised fluorophore 2-(4-methoxynaphthalen-1-yl)-1-phenyl-1H-phenanthro[9.10-d]imidazole have been investigated in detail. The imidazole absorbs strongly on the surface of TiO2 nanocrystals probably because of the chemical affinity of azomethine nitrogen atom of the imidazole, resulting in lowering the HOMO and LUMO energy levels. The TEM, SEM and EDX spectra confirm the adsorption of imidazole on the surface of TiO2 nanocrystals. The growth behavior and stability of small stoichiometric (TiO2)n clusters have been analysed by using density functional theory which reveals that clusters prefers three-dimensional structures. In addition, the interaction between the ground state structure of the (TiO2)n cluster and a single imidazole molecule have been studied. The calculated binding energy (Eb) and the energy gap (Eg) indicate that the imidazole molecule preferably binds to the Ti atom of the (TiO2)n clusters through its azomethine nitrogen atom; the binding energy is in range 5.24–7.89 eV. In order to understand the binding interaction with DNA docking study has been carried out.

New liquid-free proton conductive nanocomposite based on imidazole-functionalized cellulose nanofibers

The first successful attempt to synthesize a new proton conducting polymeric nanocomposite film based on pure cellulose nanofibers (CNF) as a polymer matrix functionalized on their surface with imidazole molecules (Im) as a dopant, was made. The 2CNF-Im nanomaterial contains on average one molecule of imidazole per 2 glucose units from cellulose chains. Water evaporation and thermal stability of 2CNF-Im were studied by thermogravimetric analysis (TGA and DTG) and differential scanning calorimetry (DSC). The temperature dependence of electrical conductivity was studied by the impedance spectroscopy. At 140 °C, the 2CNF-Im nanocomposite has a maximum conductivity of 7.0 × 10−3 S/m, i.e. four orders of magnitude higher than that of non-functionalized CNF matrix. The newly synthesized cellulose nanocomposite exhibits high electrical and thermal stability. In 2CNF-Im, the activation energy of the proton transport process is the lowest compared to the previously synthesized imidazole-functionalized composites based on other pure cellulose materials and equals 0.62 eV. The synthesized nanomaterial is liquid-free solid polymer electrolyte showing proton conductivity above the boiling point of water.