Structure Of Anion Research Articles

Eco-friendly cellulose-based hydrogel functionalized by NIR-responsive multimodal antibacterial polymeric ionic liquid as platform for promoting wound healing

With the trend of sustainable development and the complex medical environment, there is a strong demand for multimodal antibacterial cellulose wound dressing (MACD) with photothermal therapy (PTT). Herein, a novel MACD fabrication strategy with PTT was proposed and implemented through graft polymerization of an imidazolium ionic liquid monomer containing iron complex anion structure. The fabricated hydrogels exhibited excellent antibacterial properties because of the efficient photothermal conversion ability (68.67 %) of ionic liquids and the intrinsic structural characteristic of quaternary ammonium salts. The antibacterial ratio of cellulosic hydrogel dressings to S. aureus and E. coli could reach 99.57 % and 99.16 %, respectively. Additionally, the fabricated hydrogels demonstrated extremely low hemolysis rates (<5 %) and excellent cell viability (~>85 %). Furthermore, in vivo antibacterial experimental results proved that the fabricated antibacterial dressings could significantly accelerate wound healing. Therefore, the proposed strategy would provide a new method of designing and preparing high-performance cellulose wound dressings.

Three Polyborates with High-Symmetry [B12O24] Units Featuring Different Dimensions of Anion Groups.

Three polyborates, namely, LiNa11B28O48, Li1.45Na7.55B21O36, and Li2Na4Ca7Sr2B13O27F9, were synthesized via the high-temperature solution method. All of them feature high-symmetry [B12O24] units, yet their anion groups exhibit distinct dimensions. LiNa11B28O48 features a three-dimensional anionic structure of 3[B28O48]∞ framework, which is composed of three units: [B12O24], [B15O30], and [BO3]. Li1.45Na7.55B21O36 possesses a one-dimensional anionic structure of 1[B21O36]∞ chain consisting of [B12O24] and [B9O18] units. The anionic structure of Li2Na4Ca7Sr2B13O27F9 is composed of two zero-dimensional isolated units, namely, [B12O24] and [BO3]. The novel FBBs [B15O30] and [B21O39] are present in LiNa11B28O48 and Li1.45Na7.55B21O36, respectively. The anionic groups in these compounds exhibit a high degree of polymerization, thereby augmenting the structural diversity of borates. And the crystal structure, synthesis, thermal stability, and optical properties were meticulously discussed to guide the synthesis and characterization of novel polyborates.

Efficient Cellulose Dissolution and Film Formation Enabled by Superbase Amino Acid Ionic Liquids.

Cellulose is a promising feedstock for the production of sustainable materials. To fully utilize its potential, exploring efficient cellulose solvents is a paramount prerequisite. In this study, ten superbase amino acid ionic liquids (SAAILs) are synthesized using 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) with different amino acid anions via a simple neutralization method. The properties of these SAAILs, such as viscosity and glass transition temperature, varied with their cation and anion structures. The ability of the SAAILs to dissolve cellulose is related to their Kamlet-Taft parameters, particularly hydrogen bond basicity (β). The main driving force for cellulose dissolution in SAAILs is thought to be hydrogen bonding interactions between SAAILs and cellulose hydroxyl groups. Four SAAILs composed of DBN or DBU cations and proline, or aspartic acid anions are identified as promising solvents for preparing regenerated cellulose films (RCFs). The RCF prepared from [DBN]Proline(Pro) showed a favorable combination of high tensile strength (76.9MPa), high Young's modulus (5201.2MPa), good transparency (≈70% at 550nm), and smooth surface morphology. These halogen- and metal-free SAAILs show the potential to provide a new avenue for cellulose processing.

Formation, Reactivity, and Catalytic Behavior of a Keggin Polyoxometalate/Bipyridine Hybrid in the Epoxidation of Cyclooctene with H2O2.

The present study further explores the behavior of polyoxometalate-based hybrid compounds as catalysts for liquid-phase cyclooctene epoxidation with H2O2. Precisely, it unveils the nature of the relevant active species derived from the hybrid based on Keggin polyoxometalate (POM) and bipyridines (bpy) of formula (2,2'-Hbpy)3[PW12O40] (1). Whereas (i) it is generally accepted that the catalytic oxidation of organic substrates by H2O2 involving Keggin HPAs proceeds via an oxygen transfer route from a peroxo intermediate and (ii) the catalytically active peroxo species is commonly postulated to be the polyperoxotungstate {PO4[W(O)(O2)2]4}3- complex (PW4), we show that the studied epoxidation reaction seems to be more sophisticated than commonly reported. During the catalytic epoxidation, 1 underwent a partial transformation into two oxidized species, 2 and 3. Compound 3 corresponding to 2,2'-bipyridinium oxodiperoxotungstate of formula [WO(O2)2(2,2'-bpy)] was shown to be the main species responsible for the selective epoxidation of cyclooctene since 2 (in which the POM is associated with a protonated mono-N-oxide derivative of 2,2'-bpy of formula (2,2'-HbpyO)3[PW12O40]) exhibited no activity. The structures of 1, 2, and 3 were solved by single-crystal X-ray diffraction and were independently synthesized. The speciation of 1 was monitored under catalytic conditions by 1H and 1H DOSY NMR spectroscopies, where the formation in situ of 2 and 3 was revealed. A reaction mechanism is proposed that highlights the pivotal, yet often underestimated, role of H2O2 in the reached catalytic performances. The active species responsible for the oxygen transfer to cyclooctene is a hydroperoxide intermediate species that is formed by the interaction between the anionic structure of the catalyst and H2O2. The latter operates as a "conservative agent" whose presence in the catalytic system is required to prevent the catalysts from deactivating irreversibly.

Fabrication, characterization and evaluation of a new designed botulinum toxin-cell penetrating peptide nanoparticulate complex.

To have a better and longer effect, botulinum neurotoxin (BoNT) is injected several times in a treatment course, which could increase side effects and cost. Some of the most cutting-edge strategies being investigated for proteins to their physiologic targets involve the reformulation of BoNT based on peptide-based delivery systems. For this purpose, cell-penetrating peptides (CPPs) are of particular interest because of their capacity to cross the biological membranes. A short and simple CPP sequence was used as a carrier to create nanocomplex particles from BoNT/A, with the purpose of increasing toxin entrapment by target cells, reducing diffusion, and increasing the duration of the effect. CPP-BoNT/A nanocomplexes were formed by polyelectrolyte complex (PEC) method, considering the anionic structure of botulinum toxin and the cationic CPP sequence. The cellular toxicity, and absorption profile of the complex nanoparticles were evaluated, and the digit abduction score (DAS) was used to assess the local muscle weakening efficacy of BoNT/A and CPP-BoNT/A. The provided optimized polyelectrolyte complex nanoparticles had a 244 ± 20nm particle size and 0.28 ± 0.04 PdI. In cellular toxicity, CPP-BoNT/A nanocomplexes as extended-release formulations of BoNT/A showed that nanocomplexes had a more toxic effect than BoNT/A. Furthermore, the comparison of weakening effectiveness on muscle was done among nanoparticles and free toxin on mice based on the digit abduction score (DAS) method, and nanocomplexes had a slower onset effect and a longer duration of action than toxin. Using PEC method allowed us to form nanocomplex from proteins, and peptides without a covalent bond and harsh conditions. The muscle-weakening effect of toxin in CPP-BoNT/A nanocomplexes showed acceptable efficacy and extended-release pattern.

Feasible ethylene separation from a ternary mixture using zeolite-like metal-organic framework@divinylbenzene composite monolith

Ethylene is a vital intermediate in the petrochemical industry, and its purification from a C2 ternary mixture of up to 99.9% is essential to obtain a polymer-grade gas in an energy-demanding process. Adsorption-based separation offers an alternative approach for ethylene purification in a one-step process. Here, we report the fabrication of a monolithic composite from a zeolite-like metal-organic framework with a sodalite topology (sod-ZMOF) incorporated into a divinylbenzene polymer (ZMOF@DVB), to purify ethylene from binary and ternary mixtures of C2 hydrocarbons. The monolithic structure provides the composite with mechanical stability and high permeability, while only 2.31 wt% loading of sod-ZMOF nanoparticles has increased the BET surface area by 2.5 times, focused the pore size at 10.1 Å, and allowed for specific interactions. Gas chromatography was used to investigate the separation performance of the composite, reviling a quite satisfying selectivity of ethane/ethylene (1.89) and acetylene/ethylene (1.28), with comparable values to those of benchmark adsorbents used for similar applications and calculated via the ideal adsorbed solution theory (IAST). It is proposed that the anionic framework boosted the high polarizable ethane molecules' adsorption over ethylene; on the other hand, the Lewis basic nature of the extra-framework imidazolium cations neutralizes the anionic ZMOF structure drives acetylene's preferential adsorption over ethylene. As a proof of concept, imidazolium cations were exchanged in-situ by Na+ cations, and selectivities decreased to 1.37 for ethane/ethylene and 1.15 for acetylene/ethylene. An inverse gas chromatography approach was utilized to evaluate the thermodynamic parameters and showed an enthalpic-entropic motivated separation before cation exchange. However, after removing bulky imidazolium cations, separation became more entropic-driven.

Thermodynamics and molecular insights into anionic structural effects on toluene absorption with ionic liquids

This study systematically investigated the effect of anionic structure on toluene absorption with imidazolium-based ionic liquids (ILs). The thermodynamic model COSMO-RS was used to screen three ILs (i.e., [EMIM][De], [EMIM][Pe], and [EMIM][Ca]) with carboxyl-based anions as candidates, from a database of 285 ILs. The absorption capacity of toluene in ILs was measured experimentally. The results showed that [EMIM][De] had the highest toluene absorption capacity (173.3 mg/g) among all the ILs. The molecular mechanism of toluene absorption with different ILs was revealed through theoretical calculations. It was found that the Van der Waals (vdW) and C-H···π interactions jointly dominate the [De]--/[Pe]--/[Ca]--toluene pairs, while only the vdW interaction dominates the [Tf2N]--toluene pair. Furthermore, [EMIM][De] has the largest free volume among the four ILs. These findings and conclusions can be directly applied to task-specific IL screening and design for absorbing other aromatic VOCs due to the similar absorption mechanism.

Experimental and density functional theory studies of methyl orange adsorption on Ni-Al/LDH intercalated sodium dodecyl sulfate

This study examined the application of Ni-Al layered double hydroxide (Ni-Al/LDH) intercalated with sodium dodecyl sulfate (SDS) anion as an adsorbent for the elimination of methyl orange (MO) model dye from aqueous solutions. Material has been synthesized using a co-precipitation process with a molar ratio of Ni/Al of 3. XRD, FTIR, TEM/EDX and TGA/DTA were used to determine structural, morphological and thermal properties of the material. Under varied circumstances, the adsorption capability for MO dye elimination was tested in batch mode. The experimental findings demonstrate that the greatest adsorption takes place at pH levels ranging from neutral to acidic. Kinetic data were well-suited to the pseudo-second-order model. Equilibrium isotherm adsorption data were correlated to the Langmuir model with a high adsorption capacity of 808.8 mg/g. The adsorption process was exothermic and spontaneous nature. In order to analyze the adsorbate-adsorbent interaction mechanism, the anionic dye MO structure was evaluated using the Gaussian 09 W program at the B3LYP/LANL2DZ level. The quantum descriptors examined supported the experimental results obtained in this study.

Keggin Heteropolyacid Salt Catalysts in Oxidation Reactions: A Review

Keggin heteropolyacids (HPAs) are metal–oxygen clusters with strong Bronsted acidity. The conversion of HPAs to metal salts can result in Lewis acidity, improving their performance in oxidation reactions. In this review, the main routes for the synthesis of Keggin-type heteropolyacids salts, as well their use as catalysts in oxidation processes of a plethora of substrates, such as monoterpenes, olefins, aldehydes, terpene alcohols, and aromatics, are described. Green reactants such as hydrogen peroxide and molecular oxygen are used as oxidants. These reactions are of interest to several industries because they can be used to produce drugs, additives, fragrances, and fine chemicals. The high efficiency of Keggin HPA with green oxidants contributes to a reduction in the environmental impact of these processes, as preconize the principles of green chemistry. Moreover, Keggin HPAs can be converted to bifunctional catalysts by the modification of their structure, total or partial replacement of their protons with Lewis acid metal cations, or the introduction of these cations into the Keggin anion structure, replacing the addenda atoms (i.e., W and Mo). Aspects linked to the synthesis and characterization of these catalysts are discussed herein, with emphasis on infrared spectroscopy and powder XRD patterns. The most recent advances achieved in the development of catalytic oxidation systems based on Keggin HPA salts are also addressed.

Using dicationic ionic liquids to upgrade the cytotoxicity and solubility of poorly water-soluble drugs

New dicationic ionic liquids (DcILs) based on carboxylic acid-derived, N-acetyl amino acid-derived or bromide anions, and ammonium cations were synthesized and characterized. DcILs were employed as co-solvents to improve the solubility of ibuprofen and ketoprofen belonging to BCS class II. These DcILs demonstrated to be less cytotoxic towards fibroblasts L929 cells and contributed to an augment in the solubility of both drugs when compared with monocationic ionic liquids (McILs). The cytotoxic profile of some of these ILs was established, and when the linker between two ammonium cations was an ether group or a short alkyl chain an IC50 higher than 200 mM for fibroblasts L929 cells was achieved.The anion structure showed to be a key factor in the solubility of both drugs, being the family of carboxylic acid-derived, the one that presented the most significant effect, followed by N-acetyl amino acid-derived and finally bromide. The two dimensional 1H1H– NOESY NMR spectra showed the interaction between the IL and the two oral drugs, responsible for the improvement of their solubility. The lipophilicity (logP) of ibuprofen and ketoprofen reduced in the presence of these new DcILs.

Electronically excited states of closed-shell azabenzene and purine anion structures: Is 2D enough for dipole-bound excited states?

Deprotonated azabenzene anions require dipole moments in their corresponding neutral radicals of more than 3.5D in order to exhibit dipole-bound excited states (DBXSs). This is notably larger than the typical 2.0-2.5D associated with such behavior. Similar computational analysis on deprotonated purine derivatives also conducted herein only requires the more traditional 2.5D dipole moment, implying that the single six-membered azabenzene rings have additional factors at play in binding diffuse electrons. The present study also shows that the use of coupled cluster singles and doubles with a double-zeta correlation consistent basis set and additional diffuse functions originating from the center-of-charge for all aspects of the computations decreases the error in predicting DBXSs to less than 0.006eV at worst and likely less than 0.003eV for most cases. These results can influence the modeling of molecular spectra beyond fundamental chemical curiosity with application to astrochemistry, solar energy harvesting, and combustion chemistry among others.

Toward solvent selection for the extractive removal of pyridine from fuels using ionic liquids: A QSPR study

In the present study, the distribution of pyridine between the ionic liquid (IL)-rich phase and hydrocarbon-rich phase has been predicted using the quantitative structure–property relationship (QSPR) approach. After a comprehensive survey in the literature, a large dataset including 51 ternary systems (i.e., IL (1), pyridine (2), and hydrocarbon (3)) was collected. The present dataset covers 19 cations, 14 anions, and 10 hydrocarbons. Therefore, the structural effect of each cation, anion, and hydrocarbon has been taken into account on the prediction of pyridine distribution between the IL-rich phase and hydrocarbon-rich phase. Multiple linear regression (MLR) and multi-layer perceptron (MLP) have been employed to develop the predictive/descriptive linear and non-linear models, respectively. Results showed that the final linear model (R2 = 0.9165, %AARD = 23.2722) and non-linear model (R2 = 0.9892, %AARD = 9.1936) have an acceptable prediction capability. By interpreting the selected descriptors of the QSPR model, the effect of changes in the cation, anion, and hydrocarbon structures on the extraction of pyridine was also studied. It was found that the size, branches, and cyclic or acyclic structure of hydrocarbons were important parameters affecting the pyridine distribution. Also, the size, branches, and position of the electronegative atoms (especially oxygen atoms) in the structure of anions as well as the alkyl side chain length and C-N bonds in the structure of cations could also affect the pyridine distribution.

Lubricity of chelated orthoborate-phosphonium ionic liquids on tetrahedral amorphous carbon and steel surfaces

In boundary lubrication, formation of tribofilms and subsequent friction and wear properties are strongly influenced by lubricant affinity to the lubricating surfaces. Ionic liquids (ILs), which are composed of ions, are expected to provide enhanced surface affinity compared to molecular liquids. This is also of interest for non-ferrous surfaces such as diamond-like carbon (DLC) coatings. DLC technology is widely utilised for sliding components, but DLC performance with conventional lubricants does not always fulfil the requirements. In this study, we compare lubricating performance of two non–halogenated ILs with a common cation, trihexyl(tetradecyl)phosphonium, but different anions, bis(oxalato)borate and bis(mandelato)borate, in the steel/steel and steel/DLC contacts. The tribofilms formed and their lubrication mechanism are investigated using a wide range of surface analysis techniques: Atomic Force Microscopy (AFM), nano-indentation, SEM-EDX and X-ray Photoelectron Spectroscopy (XPS). It is demonstrated that both ILs exhibited better lubricating performance than PAO oils of similar viscosity. It is also shown that the lubricating performance is controlled by the chemical stability of ILs, surface hardness and topography. The phosphonium bis(oxalato)borate IL exhibited excellent lubricity but its performance was adversely affected by the rough and very hard DLC surface that disrupted a delicate balance between the rates of tribofilm formation and removal. A higher chemical stability of the phosphonium bis(mandelato)borate IL facilitated formation of a non-sacrificial ionic tribofilm that reduced friction to a lower extent than the phosphonium bis(oxalato)borate IL but without accelerated tribochemical wear. The results demonstrate the potential for controlling lubrication properties by tuning functional groups of anion structure and subsequent chemical reactivity of ILs with lubricated surfaces.

Stable Ketenyl Anions via Ligand Exchange at an Anionic Carbon as Powerful Synthons**

AbstractUnder an atmosphere of carbon monoxide (CO), a (phosphino)diazomethyl anion salt [[P]‐CN2][K(18‐C‐6)(THF)] (1) ([P]=[(CH2)(NDipp)]2P; 18‐C‐6=18‐crown‐6; Dipp=2,6‐diisopropylphenyl) undergoes a facile N2/CO exchange reaction giving the (phosphino)ketenyl anion salt [[P]‐CCO][K(18‐C‐6)] (2). Oxidation of 2 with elemental Se affords the (selenophosphoryl)ketenyl anion salt [P](Se)‐CCO][K(18‐C‐6)] (3). These ketenyl anions feature a strongly bent geometry at the P‐bound carbon and this carbon atom is highly nucleophilic. The electronic structure of the ketenyl anion [[P]‐CCO]− of 2 is examined by theoretical studies. Reactivity investigations demonstrate 2 as a versatile synthon for derivatives of ketene, enolate, acrylate and acrylimidate moieties.

Stable Ketenyl Anions via Ligand Exchange at an Anionic Carbon as Powerful Synthons.

Under an atmosphere of carbon monoxide (CO), a (phosphino)diazomethyl anion salt [[P]-CN2 ][K(18-C-6)(THF)] (1) ([P]=[(CH2 )(NDipp)]2 P; 18-C-6=18-crown-6; Dipp=2,6-diisopropylphenyl) undergoes a facile N2 /CO exchange reaction giving the (phosphino)ketenyl anion salt [[P]-CCO][K(18-C-6)] (2). Oxidation of 2 with elemental Se affords the (selenophosphoryl)ketenyl anion salt [P](Se)-CCO][K(18-C-6)] (3). These ketenyl anions feature a strongly bent geometry at the P-bound carbon and this carbon atom is highly nucleophilic. The electronic structure of the ketenyl anion [[P]-CCO]- of 2 is examined by theoretical studies. Reactivity investigations demonstrate 2 as a versatile synthon for derivatives of ketene, enolate, acrylate and acrylimidate moieties.

Insights into the Charge Storage Mechanism of Binder-Free Electrochemical Capacitors in Ionic Liquid Electrolytes

Electrochemical capacitors (synonymously supercapacitors) working under an electrochemical double-layer charge storage mechanism (EDLC) are widely investigated because of their excellent power density and cycle life; however, their energy density is lower than those of lithium-ion batteries. Ionic liquids (ILs) are of great interest as electrolytes for EDLCs due to their wide operational voltage window. Here, we provide a systematic investigation on the influence of anions of ILs on the charge storage mechanism and electrochemical stability of EDLC electrodes. Two IL electrolytes, viz., [1-ethyl-3-methylimidazolium tetrafluoroborate (EMIMBF4) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EMIMTFSI)], having similar cations but different anions and carbon nanotube (CNT) electrodes are chosen for this study. The CNT//BF4:TFSI//CNT-based device showed superior electrochemical performance (∼69 F·g–1 gravimetric specific capacitance, ∼949 W·kg–1 power density, and ∼139 Wh·kg–1 energy density at 0.5 A·g–1) to CNT//EMIMBF4//CNT and CNT//EMIMTFSI//CNT devices. The device using a mixture of BF4:TFSI (1:0.5) electrolytes has an operating voltage of 0–3.8 V and specific capacitance retention of ∼45% at 0.5 A·g–1 after 500 cycles. In the case of the IL mixture (BF4:TFSI), the combined anion structure and their properties play very crucial part in the improvement of the electrochemical performance of the CNT//BF4:TFSI//CNT device. The assembled Teflon Swagelok-type cell could light up green (3.3 V) and red (2.1 V) light-emitting diodes for more than 5 min.

Chitosan-Bead-Encapsulated Polystyrene Sulfonate for Adsorption of Methylene Blue and Regeneration Studies: Batch and Continuous Approaches.

Textile industrialization causes water pollution due to the discharge of industrial effluents into the environment. To reduce the impact of industrial effluent, it must be treated in wastewater treatment plants before discharge into rivers. Among all wastewater treatment approaches, the adsorption process is one method to remove pollutants from wastewater, but it has some limitations in term of reusability and ionic selective adsorption properties. In this study, we prepared cationic poly (styrene sulfonate) (PSS)-incorporated anionic chitosan beads synthesized using the oil-water emulsion coagulation method. The produced beads were characterized using FESEM and FTIR analysis. In batch adsorption studies, the PSS-incorporated chitosan beads exhibited monolayer adsorption processes, that is, exothermic processes that occur spontaneously at low temperatures, which were analyzed based on the adsorption isotherms, adsorption kinetics, and thermodynamics model fittings. The presence of PSS enables cationic methylene blue dye to adsorb to the anionic chitosan structure via electrostatic interaction between the sulfonic group and the dye molecule. The maximum adsorption capacity of PSS-incorporated chitosan beads achieved 42.21 mg/g, as calculated from the Langmuir adsorption isotherm. Finally, the PSS-incorporated chitosan beads demonstrated good regeneration with different types of reagents, especially using sodium hydroxide as a regeneration reagent. With the use of sodium hydroxide regeneration of this adsorbent material, a continuous adsorption setup also demonstrated that PSS-incorporated chitosan beads can be reused for methylene blue adsorption for up to three cycle processes.

Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states

The ground state molecular energy, vibrational frequencies and HOMO-LUMO analysis of the title compound have been calculated with density functional theory in the B3LYP/6-311 + G (d,p) basis set using Gaussian 09 W software. The FT-IR spectrum of pseudoephedrine has been computed in the gas phase and in the presence of solvent water both in neutral and anionic structures. The TED assignments of the vibrational spectra have been assigned in the selected intense region. On isotopic substitution of carbon atoms, the shifting of frequencies is distinctly observed. The reported values and HOMO-LUMO mappings reveal the possibility of different charge transfers occurring within the molecule. A MEP map is depicted and the Mulliken atomic charge is also calculated. The UV–Vis spectra have been illustrated and explained from the frontier molecular orbitals using a TD-DFT approach.

Quantum-chemical study of structure of fluoroalcoholate anions generated from polyfluorinated alcohols

Quantum-chemical study of structure of fluoroalcoholate anions generated from polyfluorinated alcohols

Identifying Ordered OH/F Anions in Hydroxyfluorides by a Terahertz Spectroscopic Approach

Distinguishing the OH–/F– ligands has been one of the vital challenges in X-ray crystallography. Fluorine and oxygen atoms have similar scattering cross sections of X-rays, and the hydrogen atoms are invisible to X-rays, rendering the two functional groups F– and OH– indistinguishable from each other with the X-ray diffraction (XRD) method. We demonstrated that terahertz (THz) spectroscopy is promising for solving this problem. THz spectroscopy probes the optical phonon modes given rise by intermolecular interactions. Different F–/OH– substitutions usually lead to remarkable changes in the intermolecular interactions, which can be reflected in THz spectroscopy. Guanidinium fluorooxoborates represent new-generation nonlinear optical materials used in the short-wavelength ultraviolet region. For such materials, a dispute remains regarding the OH–/F– substitution in the B3O3(F, OH)4 anion units, which suggests 16 possible configurations of the anion units. Employing solid-state density functional theory, we showed that all 16 configurations display fingerprint THz peaks. Against the experimental criterion of high-resolution THz spectroscopy, we proved that only one configuration exists, implying that the anion structure is well-ordered. THz spectroscopy provides an essential complementary tool to the XRD method for retrieving detailed structural information. Furthermore, the terahertz vibrational information reveals that the cationic unit of guanidinium is a rigid building block unit with little external and internal vibration mixing, whereas the anionic unit is not rigid and produces vigorous mixing. This finding leads to a deeper understanding of the role of the constituent units in producing the excellent optical properties of the guanidinium fluorooxoborate compounds.