Spectroscopy Measurements Research Articles

The formation of exciplex and triplet-triplet transfer in organic room temperature phosphorescent guest-host materials.

Organic materials typically do not phosphoresce at room temperature because both intersystem crossing (ISC) and phosphorescence back to the electronic ground state are slow, compared to the nonradiative decay processes. A group of organic guest-host molecules breaks this rule. Their phosphorescence at room temperature can last seconds with a quantum efficiency of over 10%. This extraordinary phenomenon is investigated with comprehensive static and transient spectroscopic techniques. Time-resolved vibrational and fluorescence spectral results suggest that a singlet guest-host exciplex quickly forms after excitation. The formation of exciplex reduces the singlet-triplet energy gap and helps facilitate charge separation that can further diffuse into the host matrix. The heavy atoms (P or As) of the host molecule can also help enhance the spin orbital coupling of the guest molecule. Both boost the rate of ISC. After the singlet exciplex transforms into the triplet exciplex through the ISC process, UV-visible transient absorption spectroscopic measurements support that the triplet exciplex quickly transforms into the guest molecule triplet state that is at a lower energy level, thereby reducing the reverse ISC-induced triplet population loss. Finally, the long-lasting separated charges that diffused into the host matrix can diffuse back to the guest hole to form new triplets, and the dilution effect of the host molecules can effectively reduce the triplet quenching. All these factors contribute to the dramatic enhancement of phosphorescence at room temperature.

Oxynitrided Ti-6Al-4V Coatings Deposited by Twin Wire Arc Spray for Protection of Aluminum Die-Casting Molds

Abstract Steel molds used for aluminum die-casting often fail due to excessive wear or cracking phenomena associated with the soldering effect in contact with molten aluminum, which leads to the formation of iron-based intermetallic compounds and causes problems in the cast components. One solution is to apply protective coatings whose composition is less reactive with the molten aluminum and improve its hardness, toughness, wear, and corrosion resistance, thus prolonging its service life. This work evaluates the effectiveness of Ti-6Al-4V coatings deposited by twin wire arc spraying in an air or nitrogen atmosphere. Nitrogen was used as the carrier and shielding gas for the in-flight molten particles. Coatings were deposited by varying the stand-off distance, the nitrogen gas pressures, and the substrate temperature. The microstructure of the coatings is interlayered, one porous layer of dendrites and one highly densified layer. The presence of TiN, TiO2, α-Ti, and β-Ti phases was confirmed by different characterization methods. For instance, x-ray photoelectron spectroscopy measurements confirmed the presence of N-Ti, O-Ti, and N-O bonds, with the oxygen/nitrogen/titanium percentage associated with the formation of a non-stoichiometric (Ti, Al, V)NxOy phase. Finally, the reactivity of selected oxynitrided Ti-6Al-4V coating in contact with molten aluminum showed a low reaction rate compared to the coarse reaction layer suffered by the uncoated steel substrates.

Development of a sex-specific visceral fat area estimation using discrete multi-wavelength near-infrared spectroscopy measurements in Korean individuals

Development of a sex-specific visceral fat area estimation using discrete multi-wavelength near-infrared spectroscopy measurements in Korean individuals

Two in One Gram Negative Antibacterial Agent and Organic Dye Photocatalyst from Green Synthesized Ocimum Sanctum-Based N and O Co-Doped Carbon Dot Silver Nanocomposite.

This study reports, successful synthesis of Oxygen(O) and Nitrogen(N) co-doped Ocimum Sanctum plant-based or tulsi carbon dots-silver nanoparticle nanocomposites (TCD-AgNP) for the development of an efficient, highly active, low-cost fingerprint antibacterial agent against gram-negative organisms and a highly efficient photocatalyst for the degradation of methylene blue (MB). Green synthesized, high quantum yield (47 %), intensely blue fluorescent, highly stable N and O co-doped TCDs from carbonization technique of tulsi leaves is achieved without any chemical treatment or surface fascination which could act as an efficient green reducing agent for the development green TCD-AgNP nanocomposites. The novelty and advantage of this study is the development of highly stable, blue fluorescent, high quantum yield (40 %) environmental -friendly TCD-AgNP nanocomposite through reduction method by using green TCDs. TCD-AgNP nanocomposites were synthesized by varying the concentrations of AgNO3 into a fixed amount of green TCDs. Spectrochemical characteristics of synthesized TCDs and TCD-AgNP nanocomposites were investigated through UV-Vis absorbance, Photoluminescence (PL) spectroscopy, Fourier transform infrared (FTIR), X-ray photoelectron spectroscopy (XPS) and Zeta potential measurements confirming excellent fluorescence, unique stability and effective O and N doping. High-resolution transmission electron microscopy (HR-TEM) images confirms that the synthesized TCDs and TCD-AgNP nanocomposites were spherical in shape with an average size of 6.3 nm and 11.5 nm respectively. The antibacterial studies proved that TCD-AgNP nanocomposites ware highly effective against Gram-negative (Serratia marcescens, E. coli, and Pseudomonas aeruginosa) microbial organisms and showed zones of inhibition 12, 9 and 18 mm as compared to streptomycin sulphate. Besides, TCD-AgNP nanocomposite was used as a photocatalyst for the degradation of MB (10 ppm) under sunlight irradiation for regular intervals of time at room temperature with a photodegradation efficiency of 95.63 % and a photocatalytic rate constant of 0.0195 min-1.

Probing coherence properties of shallow implanted NV snsembles under different oxygen terminations

Abstract Nitrogen vacancy (NV) color centers in diamond have shown great potential for various applications in quantum technology due to their long coherence times, high sensitivity to magnetic fields and atomic scale resolution. However, one major challenge in utilizing near surface NV centers is the decoherence caused by spins and charges fluctuating on the surface, which affects the spin properties of the sensors. To reduce the induced noise, various oxygen surface treatments such as low power oxygen plasma treatment and annealing under oxygen atmosphere have been explored to terminate the diamond surface and reduce its impact on NV coherence. We showed that the NV center's coherence time can be enhanced up to a factor of 3 over a large spectral range of noise. Double electron electron resonance (DEER) measurements revealed an extra source of decoherence, scaling similarly as the P1 spin bath. The improvement in coherence times is accompanied with an increase in measured ketone/ether content and reduction of sp2 signal in X-ray photoelectron spectroscopy (XPS) measurements. Finally we compared the performance of different NV ensembles and surface treatments for sensing external proton spins. The oxygen annealing is an effective procedure of enhancing the spin coherence times and reducing broad band spin noise experienced by shallow implanted ensemble NV centers in diamond.

Visualization of Anion Vacancy Defect Annihilation in CZTSe Solar Cells by Hydrogen-Assisted Selenization with In Operando X-ray Nanoprobe Studies.

The traditional sulfur selenization process in Cu2ZnSn(S,Se)4 (CZTSSe) solar cell fabrication often results in the creation of localized anion vacancies (VS and VSe). These vacancies are considered harmful defects as they can trap carriers generated by light, leading to reduced solar cell efficiency. Moreover, concrete evidence has been lacking on the extent of the impact caused by these anion vacancies. Our research introduces a novel approach: the hydrogen-assisted selenization (HAS) process, specifically designed to minimize localized anion vacancies in Cu2ZnSnSe4 (CZTSe) solar cells. Our investigation, utilizing current-voltage (I-V) and admittance spectroscopy measurements, provides clear insights. We observed notable improvements in carrier collection efficiency and a discernible reduction in defect states. Furthermore, there was a significant decrease in the activation energy required within the solar cell device, dropping from 184 to 145 meV. To delve deeper into the structural and compositional aspects, we employed synchrotron-based X-ray nanoprobes. Through nanoscale X-ray fluorescence and hard X-ray beam-induced current measurements, we can directly observe and document the relationship between the local compositional distribution and photocurrent activity in operando. These comprehensive results furnish strong evidence that mitigating anion vacancies in the CZTSe layer can substantially improve the power conversion efficiency of the CZTSe solar cells. This advancement not only sheds light on the critical role of anion vacancies in solar cell performance but also underscores the effectiveness of the HAS process in enhancing overall device efficiency.

Interfacial [S─Cu─C] Bonds Induced π-d Electron Coupling Toward Modulating Charge Transfer for Efficient Solar Water Oxidation.

Regulating the interfacial electric field to achieve rapid charge transfer is crucial for superior photoelectrochemical water splitting. Herein, the ultra-thin hydrogen-substituted graphdiyne (HsGDY) is precisely assembled on the surface of CdS nanorod array (Cu-CdS-HsGDY) by an in situ polymerization strategy. The strong π-d electron coupling is aroused by the delocalized π electrons of HsGDY and the delocalized d electrons of CdS through the interfacial [S─Cu─C] bonds. The strong interfacial electric field can effectively promote the charge localization distribution and reduce the charge transfer resistance. The optimized Cu-CdS-HsGDY photoanode obtain a photocurrent density as high as 4.83 mA cm-2 at 1.23 V versus reversible hydrogen electrode in neutral electrolyte solution under AM 1.5G illumination, which is 6.8 times that of the pristine CdS. Moreover, the photoanode maintains an initial photocurrent density of 84% within 4 h without any assistance of sacrificial agents, which is a rather competitive performance of similar sulfide photoanodes. The mechanism of strong π-d electron coupling on interfacial charge transfer and surface reaction kinetics is investigated by transient spectroscopy measurements, density functional theory calculation, and finite element simulation analysis. This work provides new insights into designing a reasonable interface structure to regulate charge transfer for achieve efficient PEC water splitting.

Improving computational models of deep brain stimulation through experimental calibration.

Deep brain stimulation has become a well-established clinical tool to treat movement disorders. Nevertheless, the knowledge of processes initiated by the stimulation remains limited. To address this knowledge gap, computational models are developed to gain deeper insight. However, their predictive power remains constrained by model uncertainties and a lack of validation and calibration. Exemplified with rodent microelectrodes, we present a workflow for validating electrode model geometry using microscopy and impedance spectroscopy in vitro before implantation. We address uncertainties in the tissue distribution and dielectric properties and outline a concept for calibrating the computational model based on in vivo impedance spectroscopy measurements. The standard deviation of the volume of tissue activated across the 18 characterized electrodes was approximately 32.93%, underscoring the importance of electrode characterization. Thus, the workflow significantly enhances the model predictions' credibility of neural activation exemplified in a rodent model. Computational models are frequently employed without validation or calibration, relying instead on manufacturers' specifications. Our approach provides an accessible method to obtain a validated and calibrated electrode geometry, which significantly enhances the reliability of the computational model that relies on this electrode. By reducing the uncertainties of the model, the accuracy in predicting neural activation is increased. The entire workflow is realized in open-source software, making it adaptable for other use cases, such as deep brain stimulation in humans. Additionally, the framework allows for the integration of further experiments, enabling live updates and refinements to computational models.

Corrosion inhibition performance of expired amlodipine on cupronickel alloy in a neutral chloride environment: electrochemical and surface analysis

Purpose The corrosion of cupronickel and copper alloys in marine and chloride environments presents significant challenges in the chemical and petrochemical industries. This paper aims to investigate the corrosion inhibition of cupronickel alloy (Cu-10Ni) in a sodium chloride medium using expired amlodipine as a corrosion inhibitor. The use of this drug in its expired form could reduce the costs of corrosion and help mitigate the accumulation of pharmaceutical waste. Design/methodology/approach The inhibitory action was evaluated using a weight loss method, potentiodynamic polarization, electrochemical impedance spectroscopy measurements, scanning electron microscopy (SEM) and atomic force microscopy (AFM). The effect of temperature on the inhibition performance was also studied. Findings The results of these experiments demonstrated that the drug amlodipine effectively inhibited the corrosion of cupronickel alloy in chloride solutions. The corrosion rate of cupronickel was found to decrease with increasing inhibitor concentration and to increase with rising temperature. A maximum inhibition efficiency of 91.92 was achieved with an inhibitor concentration of 0.025 g/L at 298 K. Adsorption of the inhibitor followed the Langmuir adsorption isotherm. Polarization studies indicated that the expired drug acted as a mixed inhibitor. SEM and AFM analyses confirmed that the surface morphology of cupronickel specimens was significantly improved in the presence of the inhibitor. Practical implications Amlodipine can be conveniently used to mitigate problems with the corrosion of copper alloys in chloride environments. Originality/value Amlodipine is evaluated as a novel and effective corrosion inhibitor for cupronickel alloy in neutral chloride environments.

Experimental Determination of the Relationship between S=O Bond Length and Its Stretching Frequency of DMSO Molecule

Abstract Time-of-flight (TOF) neutron diffraction, X-ray diffraction and attenuated total reflection infrared (ATR-IR) spectroscopic measurements have been carried out for pure deuterated dimethylsulfoxide (DMSO-d6), concentrated 20 mol% lithium bis(trifluorosulfonyl)amide (LiTFSA) –DMSO-d6 , 14 mol% LiCl-DMSO and 3 mol% NiCl2-DMSO solutions in order to obtain the relationship between intramolecular S=O bond length (rSO) and its stretching vibrational frequency (νSO) in the liquid state. The S=O bond length of DMSO molecule has been determined from the least squares fitting analysis of neutron and X-ray total interference terms observed in the high-Q region. The νSO-rSO plot involving the present results and experimental data reported for gaseous and crystalline DMSO as well as DMSO complexes with metal ions, has indicated that the νSO-rSO relationship is well approximated by a linear function. The value dνSO/drSO = -3600 ± 400 cm-1Å-1 was obtained from slope of the fitted function. It has been revealed that the S=O bond length of DMSO molecule sensitively reflects intermolecular interactions receiving from its environment.

Orthogonal Agent Comprising a Nitrile N-Oxide and a Phenylcarbamate for Facile Molecular Integration on Styrne-Butadiene Resin.

The covalent attachment of poly(ethylene glycol) (PEGylation) to materials minimizes non-specific fouling of the material surface with biocomponents. While the PEGylation reaction on polar surfaces is widely used and regarded as a common technique, the PEGylation on less polar polymers and elastomers is extremely difficult due to the absence of reactive points with PEG terminus. Herein, the design and synthesis of an orthogonal agent with a nitrile N-oxide and a phenyl carbamate that can mediate between an alkene and an amine are reported. The ligation capacity of the orthogonal agent is demonstrated through the model reaction to connect between 1-hexene and 4-methoxybenzylamine and the grafting reaction of PEG onto poly(styrene-co-butadiene) (SB) resin. The surface characteristics of PEGylated SB film are evaluated by X-ray photoelectron spectroscopy (XPS) and contact angle measurements. Because SB resin is frequently used as a 3D-printing polymer, the present study indicates that the orthogonal agent can be applicable to the surface modification of 3D-printed objects precisely manufactured by using a computer-aided design (CAD) file in the future.

Spectroscopic Measurements and Models of Energy Deposition in the Substrate of Quantum Circuits by Natural Ionizing Radiation

Naturally occurring background radiation is a potential source of correlated decoherence events in superconducting qubits that will challenge error-correction schemes. In order to characterize the radiation environment in an unshielded laboratory representative of superconducting qubits’ environments, we performed broadband, spectroscopic measurements of background radiation events inside a millikelvin refrigerator. The spectrometer was designed to mimic the size and composition of a quantum circuit. Specifically, we measured the background radiation spectra in silicon substrates of two thicknesses, 500 and 1500 µm, and one area, 25 mm2. The observed spectra span energies from a few kilo-electron-volts up to nearly 10 MeV, are nearly featureless, and decrease in intensity by a factor of 40 000 between 100 keV and 3 MeV for the 500-µm substrate. We integrate the spectra to obtain the average event rates and deposited power levels. These quantities correspond to a rate of 0.023 events per second and a power of 4.9 keV s−1, when counting events that deposit at least 40 keV for the 500-µm-thick substrate. We find that the cryogenic measurements are in good agreement with predictions based on simple measurements of the terrestrial gamma-ray flux outside the refrigerator, published models of cosmic-ray fluxes, a crude model of the cryostat, and radiation-transport simulations. This model requires no free parameters to predict the background radiation spectra in the silicon substrates. The agreement between measurements and predictions demonstrates that the model we present can be used to assess the relative contributions of terrestrial and cosmic-ray sources to background radiation interactions in silicon substrates of varying thickness. These spectroscopic measurements are performed with a novel combination of superconducting microresonators located on micromachined silicon islands that define the interaction volume with background radiation. The resonators transduce deposited energy to a readily detectable electrical signal. Microresonator readout closely resembles dispersive superconducting qubit readout, so similar devices—with or without micromachined islands—are suitable for integration with superconducting quantum circuits as detectors for background radiation events. For our specific laboratory conditions, we find that gamma-ray emissions from radioisotopes are responsible for the majority of events that deposit E<1MeV. We present results demonstrating that the background radiation spectrum contains relevant contributions from cosmic-ray particles other than muons, particularly a tail of multi-mega-electron-volt events due to protons and neutrons. These observations suggest several paths to reducing the impact of background radiation on quantum circuits, supported by an empirically validated model for generating reliable predictions of radiation interactions with silicon substrates. Published by the American Physical Society 2024

Lithium lanthanum zirconate thin films investigated using spectroscopic and microscopic techniques

ABSTRACT In this work, thin film growth of lithium lanthanum zirconate (LLZO) on p-type Si substrate was carried out using radio frequency (RF) sputtering and was characterized using microscopic and various spectroscopic techniques including X-ray absorption spectroscopy. Films were deposited at a sputtering power of 70 W at a based pressure of 4 × 10−5 Torr. Deposited films were annealed at 700°C for 1 h. The as-deposited films were amorphous and no transition to a crystalline phase was observed after annealing. Although films are amorphous Raman spectroscopic measurements exhibit the bands that are characteristics of LLZO. The thickness of the as-deposited film estimated from Rutherford backscattering spectroscopy (RBS) was 100 nm and remained unchanged after annealing. The thickness of the annealed films as determined from scanning electron microscopy (SEM) was 48 ± 21 nm. The composition of these films determined from RBS is almost analogues to that estimated from SEM-energy-dispersive spectroscopic measurements. However, O K-edge near edge X-ray absorption fine structure spectra showed slight modification with annealing but a drastic change was observed in the spectra measured in total electron yield and total fluorescence yield measurements. This change is due to the difference like the interaction of oxygen ions with its neighbouring atoms on the surface and in the bulk of the films.

Enhanced corrosion protection of copper in saline environments using bio-nanocomposite coatings based on chitosan and chitosan Schiff base

An in-depth study focuses on developing new environmentally friendly bio-nanocomposites, by incorporating SrTiO3 (STO) ceramic nanoparticles into matrices of chitosan and its derivatives, aiming to use them as protective coatings against corrosion. The various stages of this study include the cross-linking of chitosan, the synthesis of Schiff base chitosan, the cross-linking of Schiff base chitosan, and the preparation of nanocomposite coatings. The coatings' structure and composition were analyzed using different methods, including Fourier Transform Infrared Spectroscopy - Attenuated Total Reflectance (FTIR-ATR), X-ray Diffraction (XRD), Transmission Electron Microscopy coupled with Energy Dispersive X-ray Spectroscopy (TEM-EDX), and Scanning Electron Microscopy (SEM). In addition, Electrochemical Impedance Spectroscopy (EIS) and Potentiodynamic Polarization (PDP) measurements were carried out to assess the inhibitory efficacy of chitosan crosslinked with epichlorohydrin (Cs-Ep), epichlorohydrin-crosslinked chitosan-salicylaldehyde Schiff base (CS-S-Ep) and CS-Ep-STO and CS-S-Ep-STO nanocomposite coatings, as well as the long-term protection durability of CS-S-Ep-STO. These techniques revealed a significant reduction in corrosion current density after chemical modification of chitosan and incorporation of SrTiO3 (STO) nanoparticles into CS-Ep and CS-S-Ep matrices, confirming a notable improvement in the inhibitory efficiency of these coatings against copper corrosion in a saline environment. Computational modeling methods like Density Functional Theory (DFT), Molecular Dynamics (MD), and Monte Carlo (MC) simulations reinforced these results by demonstrating efficient adsorption of CS-S-Ep-STO nanocomposites on metal surfaces through the interaction with heteroatoms present in the functional groups (-C=N-, -C-O-, -OH) and STO nanoparticles. The present study's findings provide key information for developing innovative protective coatings, highlighting the potential of chitosan-based nanocomposites and derivatives, particularly with SrTiO3 incorporation, in mitigating metal surface corrosion in aggressive environments.

1H and 13C NMR and FTIR Spectroscopic Analysis of Formic Acid Dissociation Dynamics in Water.

The formation and transport of ionic charges in formic acid-water (HCOOH-H2O) mixtures with initial water mole fractions ranging from XH2Oi = 0 to 1 were investigated using 13C and 1H NMR, FTIR spectroscopy, viscosity, conductivity, and pH measurements. The maximum molar concentration of ions (H3O+ and HCOO-), along with the relative differences between theoretical and experimental densities, spin-lattice relaxation times (T1), activation energies (Ea), viscosity (η), and conductivity (σ), were identified within the range of XH2Oi ≈ 0.5-0.7. These results indicate that pure formic acid (FA) solutions predominantly consist of cyclic dimers at room temperature. As the water mole fraction increases up to 0.6, a structural shift occurs from cyclic dimers to a mixture of linear and cyclic dimers, driven by the formation of strong hydrogen bonds. Beyond a water mole fraction of 0.6, the structure transitions to linear dimers, with FA molecules behaving as free entities in the water. Furthermore, the acidity was found to increase approximately 2-fold with every 0.1 increment in water mole fraction. These findings are critical for understanding the kinetics of formic acid anions in body fluids, the structure of the hydrogen bonding network, and ionization energies.

High Charge Carrier Mobility in Porphyrin Nanoribbons

Polydisperse edge‐fused nickel(II) porphyrin nanoribbons have been synthesized by Yamamoto coupling followed by gold(III)‐mediated fusion, with average degrees of polymerization of up to 37 repeat units (length 31 nm). Time‐resolved optical‐pump terahertz spectroscopy measurements indicate that photo‐generated charge carriers have dc mobilities of up to 205 cm2 V–1 s–1 in these nanoribbons, exceeding the values previously reported for most other types of nanoribbon or π‐conjugated polymer.

High Charge Carrier Mobility in Porphyrin Nanoribbons.

Polydisperse edge-fused nickel(II) porphyrin nanoribbons have been synthesized by Yamamoto coupling followed by gold(III)-mediated fusion, with average degrees of polymerization of up to 37 repeat units (length 31 nm). Time-resolved optical-pump terahertz spectroscopy measurements indicate that photo-generated charge carriers have dc mobilities of up to 205 cm2 V-1 s-1 in these nanoribbons, exceeding the values previously reported for most other types of nanoribbon or π-conjugated polymer.

Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene

Ultrashort pulses can excite or ionize molecules and populate coherent electronic wave packets, inducing complex dynamics. In this Letter, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wave packets of (deuterated) benzene and fluoro-benzene molecules, quantum mechanically and in full dimensionality. In fluoro-benzene, the calculations unravel both interstate and intrastate quantum interferences that leave clear signatures of attochemistry and charge-directed dynamics in the shape of the autocorrelation function. The latter are in agreement with experimental high-harmonic spectroscopy measurements of benzenes and fluoro-benzene. Published by the American Physical Society 2024

Molecular beam epitaxy and band structures of type-II antiferromagnetic semiconductor EuTe thin films

The rare-earth Eu-based compounds with a unique half-filled 4f orbital have attracted an amount of research interest recently. Here, we synthesized EuTe(001) single-crystal thin films on SrTiO3(001) substrate via molecular beam epitaxy (MBE). The scanning tunneling microscopy and x-ray diffraction results indicate that the grown EuTe thin films orientated as EuTe[100]//SrTiO3[110] in plane. In the angle-resolved photoemission spectroscopic (ARPES) measurements, the grown EuTe films show a semiconductive band structure with the valence band maximum lying on the center point of the Brillouin zone. The bandgap size of EuTe was further identified by the optical transmission spectra as 2.2 eV. The antiferromagnetic transition temperature of the grown EuTe film is 10.5 K measured by a superconductive quantum interference device (SQUID). Our results provide important information on the fundamental electronic structures for the further research and applications of the Eu-based compounds.

Dendritic Molecular Baskets for Selective Binding of Toxic Methotrexate.

We describe the preparation, assembly, recognition characteristics, and bioactivity of dendritic basket 612-. This novel cavitand has a deep aromatic pocket with three (S)-glutamic acid dendrons at the rim to amplify water solubility and prevent self-association. 1H NMR spectroscopy, calorimetry (ITC), and mass spectrometry (ESI-MS) measurements validate the formation of an inclusion complex between 612- and anticancer drug methotrexate (MTX2-) in water (Kd = 9.2 μM). To identify the docking pose, a comparison of computed (DFT and MM) and experimental 1H NMR chemical shifts suggests that MTX2- folds inside 612- (π···π), forming HBs with the peptidic dendrons while anchoring (C-H···π) to the aromatic pocket through its N-methyl group. In consequence, 612- selectively binds MTX2- in competition with structurally similar folic acid and leucovorin (reversal poisoning agent). While the host is biocompatible (HEK293; IC50 > 150 μM) and produces inclusion complex [MTX⊂6]14- in cell media, it experiences limitation in pharmacokinetic sequestration of MTX2- as dihydrofolate reductase's affinity to the drug is suggested to prevail over that of 612-. Nonetheless, considering the basket's biocompatibility, tunability, and chemoselectivity, it stands as the leading candidate in the pursuit of an effective abiotic antidote for methotrexate poisoning.