Molecular Salt Research Articles

Dual drug molecular salt of antibacterial: Formulation, physicochemical properties study, theoretical calculations and evaluation of antibacterial activity

A molecular salt combined with the fluoroquinolone antibacterial gatifloxacin (GAT) and the sulfonamides antibacterial sulfamerazine (SMZ) is designed and synthesized successfully, which is the first report of the dual-drug cocrystallization of gatifloxacin. The precise structure of the acquired molecule salt GAT-SMZ has been characterized via single crystal X-ray diffraction and other techniques. Single crystal diffraction analysis displays that due to the transfer of protons from SMZ to GAT, the molecular salt of GAT-SMZ is formed, and the supramolecular network is dominated by charge-assisted one-dimensional hydrogen bond chain and two-dimensional accumulation layer in the crystal. Such structural feature endows molecular salt with superior physicochemical properties, including enhanced solubility and permeability. More importantly, the superior pharmaceutical performances of the dual-drug salt resulted in enhanced antibacterial activity against the tested strains. These observations are strongly supported by theoretical studies based on Hirshfeld surface and molecular docking analyses. Thus, this contribution not only highlights the validity of combining theory with experiment to drive the problem of physicochemical properties of drugs through co-crystallization methods, but also fills in the previous studies gatifloxacin dual-drug salt synergistic antibacterial research blank.

Structure of 2,3,5-tri-phenyl-tetra-zol-3-ium chloride hemi-penta-hydrate.

The title hydrated mol-ecular salt, C19H15N4 +·Cl-·2.5H2O, has two tri-phenyl-tetra-zolium cations, two chloride anions and five water mol-ecules in the asymmetric unit. The cations differ in the conformations of the phenyl rings with respect to the heterocyclic core, most notably for the C-bonded phenyl ring, for which the N-C-C-C torsion angles differ by 36.4 (3)°. This is likely a result of one cation accepting an O-H⋯N hydrogen bond from a water mol-ecule [O⋯N = 3.1605 (15) Å], while the other cation accepts no hydrogen bonds. In the extended structure, the water mol-ecules are involved in centrosymmetric (H2O)2Cl2 rings as well as (H2O)4 chains. An unusual O-H⋯π inter-action and weak C-H⋯O and C-H⋯Cl hydrogen bonds are also observed.

Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methyl-sulfate monohydrate.

The mol-ecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulf-amo-yl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S-·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol-ether-water. Protonation takes place at the nitro-gen atom of the primary amino group. In the crystal, N-H⋯O hydrogen bonds (water and methyl-sulfate anion) and inter-molecular N-H⋯N inter-actions involving the sulfonamide and isoxazole nitro-gen atoms, link the components into a tri-dimensional network, additional cohesion being provided by face-to-face π-π inter-actions between the phenyl rings of adjacent mol-ecules. A Hirshfeld surface analysis was used to verify the contributions of the different inter-molecular inter-actions, showing that the three most important contributions for the crystal packing are from H⋯O (54.1%), H⋯H (29.2%) and H⋯N (5.0%) inter-actions.

Bimolecular Salt Strategy Enhances Heteroatom Doping and Porosity Optimization of Porous Carbon for Supercapacitors.

The incompatibility between electrolyte ions and electrode pore sizes, coupled with the extensive use of activators and dopants, significantly restricts the fabrication of porous carbon materials. Consequently, developing environmentally sustainable and efficient methodologies that exploit the intrinsic properties and pretreatment of materials to facilitate self-activation and self-doping becomes crucial. In this study, potassium histidine and magnesium histidine molecular salts were synthesized as precursors, enabling specific ion activation and bimetallic template-directed tunable porosity through a one-step carbonization process. Notably, the ratio of bimolecular salts significantly influenced the porous structure of carbon, the properties of heteroatoms, and the electrochemical performance. By optimizing the ratio, the porous carbon materials exhibited high accessibility to electrolyte ions and effective ion/electron transport channels. Consequently, the optimal sample (NOSPC-2) achieved a high specific capacitance of 318 F g-1 at 0.1 A g-1 and a good capacitance retention rate of 98.8% after 50,000 cycles at 5 A g-1. In addition, NOSPC-2 also boasted high energy density and power density, reaching 22 Wh kg-1 and 25 kW kg-1, respectively. This research represents a significant stride in advancing preparation technologies for small molecule derived porous carbon materials, providing valuable insights for the rational design of carbon electrode materials for capacitive energy storage.

High Capacitance Performance N, O Codoped Carbon Foams Synthesized via an All-In-One Step Carbonization of Molecular Salt Strategy.

The preparation of porous carbon is constrained by the extensive use and detrimental impact of activators and dopants. Therefore, developing green and efficient strategies that leverage the intrinsic properties and pretreatment of the materials to achieve self-activation and self-doping is particularly crucial for porous carbon materials. Herein, potassium histidine was utilized as the molecular salt precursor, attaining the efficient and streamlined preparation of porous carbon through a one-step carbonization process that enables self-activation, self-doping, and self-templating. More interestingly, the carbonization temperature significantly impacts the porous structure of the molecular salt precursors, the properties of the heteroatoms, and electrochemical performance. The designed electrodes exhibit high accessibility to electrolyte ions and effective ion-electron transport channels. Therefore, the optimal carbon material (KHis800) has an excellent mass-specific capacitance of 305.2 F g-1 at 0.2 A g-1, and a high capacitance retention rate of 115.6% (50,000 cycles at 5 A g-1). Notably, KHis800 also shows a maximum energy density of 19.6 Wh kg-1. This research is dedicated to exploring a more efficient preparation method for porous carbon material via molecular salts, offering insights for the sustainable development of carbon materials.

Turbulent Ice–Ocean Boundary Layers in the Well-Mixed Regime: Insights from Direct Numerical Simulations

Abstract The meltwater mixing line (MML) model provides a theoretical prediction of near-ice water mass properties that is useful to compare with observations. If oceanographic measurements reported in a temperature–salinity diagram overlap with the MML prediction, then it is usually concluded that the local dynamics are dominated by the turbulent mixing of an ambient water mass with near-ice meltwater. While the MML model is consistent with numerous observations, it is built on an assumption that is difficult to test with field measurements, especially near the ice boundary, namely, that the effective (turbulent and molecular) salt and temperature diffusivities are equal. In this paper, this assumption is tested via direct numerical simulations of a canonical model for externally forced ice–ocean boundary layers in a uniform ambient. We focus on the well-mixed regime by considering an ambient temperature close to freezing and run the simulations until a statistical steady state is reached. The results validate the assumption of equal effective diffusivities across most of the boundary layer. Importantly, the validity of the MML model implies a linear correlation between the mean salinity and temperature profiles normal to the interface that can be leveraged to construct a reduced ice–ocean boundary layer model based on a single scalar variable called thermal driving. We demonstrate that the bulk dynamics predicted by the reduced thermal driving model are in good agreement with the bulk dynamics predicted by the full temperature–salinity model. Then, we show how the results from the thermal driving model can be used to estimate the interfacial heat and salt fluxes and the melt rate. Significance Statement We investigate the turbulent dynamics and thermodynamical properties of water masses below ice shelves using new data from high-resolution simulations. This is important because there are currently too few observations of ice–ocean boundary layer dynamics to construct reliable models of ice-shelf melting as a function of ocean conditions. Our results demonstrate that the turbulent diffusivities of salt and temperature are approximately equal in the well-mixed regime. This implies a linear correlation between the mean temperature and salinity profiles, consistent with the meltwater mixing line prediction that is often used to interpret polar observations. We take advantage of this correlation to propose a reduced model of ice–ocean boundary layers that can predict ice-shelf melt rates at relatively low computational cost.

Norfloxacinium nitrate.

In the title salt [systematic name: 4-(3-carb-oxy-1-ethyl-6-fluoro-4-oxo-1,4-di-hydro-quin-olin-7-yl)piperazin-1-ium nitrate], C16H19FN3O3 +·NO3 -, proton transfer from nitric acid to the N atom of the piperazine ring of norfloxacin has occurred to form a mol-ecular salt. In the extended structure, N-H⋯O hydrogen bonds link alternating cations and anions into [100] chains, which are reinforced by aromatic π-π stacking inter-actions between the quinoline moieties of the norfloxacinium cations.

Multi-component forms of the 2nd generation H1 receptor antagonist drug, Bilastine and its enhanced physicochemical characteristics

Bilastine (BIL) is a novel 2nd generation antihistamine medication is used to treat symptoms of chronic urticaria and allergic rhinitis. However, its poor solubility limits its therapeutic efficacy. In order to enhance the physicochemical characteristics of BIL, various molecular adducts of BIL (Salt, hydrate and co-crystal) were discovered in this study using two distinct salt-formers: Terephthalic acid (TA), 2,4-Dihydroxybenzoic acid (2,4-DHBA), and three nutraceuticals (Vanillic Acid (VA), Hydroquinone (HQN) and Hippuric acid (HA)). Various analytical methods were used to examine the synthesised adducts, including Powder X-Ray Diffraction (PXRD), Single Crystal X-ray Diffraction (SCXRD), and thermal analysis (Thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC)). Single-crystal X-ray diffraction (SCXRD) studies avowed that the architectures of the molecular adducts are maintained in the solid state by an array of strong (N+H⋯O−, NH⋯O, OH⋯O) and weak (CH⋯O) hydrogen bonds. Additionally, a solubility test was performed to establish the in vitro release characteristics of newly synthesised BIL adducts and it observed that most of the molecular adducts exhibit higher rates of dissolution in comparison to pure BIL; in particular, BIL.TA.HYD showed the highest solubility and the fastest rate of dissolution. Moreover, experiments on flux permeability and diffusion demonstrated that the BIL.TA.HYD and BIL.VA salts had strong permeability and a high diffusion rate. In addition, the synthesized adduct’s stability was assessed at 25 °C and 90 % ± 5 % relative humidity, and it was found that all the molecular salts were stable and did not undergo any phase changes or dissociation. The foregoing result leads us to believe that the newly synthesized molecular adducts’ increased permeability and solubility will be advantageous for the creation of novel BIL formulations.

Robust and comprehensive predictive models for methane hydrate formation condition in the presence of brines using black-box and white-box intelligent techniques

Accurate estimation of gas hydrate formation condition is crucial for many reasons. In one hand, the gas hydrate formation is a promising approach for gas separation, cold energy storage, seawater desalination, etc. On the other hand, in some industries, this phenomenon may cause some challenges, such as pipelines blockage. The current study was undertaken to develop trustworthy predictive tools for methane hydrate formation temperature (MHFT) in the presence of brines. To achieve this target, 1051 experimental data pertinent to the methane hydrate equilibrium in 26 single and multiple brines over an extensive range of operating conditions were amassed from published studies. Four simple factors, including pressure, brine concentration, salt molecular weight and salt melting temperature were defined as the input variables, and the black-box intelligent techniques, including gaussian process regression (GPR), multilayer perceptron (MLP) and radial basis function (RBF) were employed to link MHFT to the mentioned factors. A plethora of graphical and statistically-based assessments were performed to determine the accuracy level of the proposed models. While all intelligent models had excellent performances, the one established by the GPR method showed the best agreements with experimental data, and gave the AARE and R2 values of 0.14% and 99.17%, respectively, in the testing step. The foregoing model was capable of predicting MHFT over a broad range of conditions with relative deviations mostly below 0.10%. Additionally, it showed an excellent performance in describing the physical variations of MHFT versus operating factors. The authority of the analyzed databank and the presented model was asserted via the William's plot investigation. Moreover, a sensitivity analysis was undertaken in order to determine the most fundamental factors in controlling MHFT. Eventually, a simple mathematical correlation was also derived based on the white-box intelligent approach of gene expression programming (GEP), which allowed the accurate estimation of MHFT with an AARE of 0.56%.

Comprehensive investigation of 2-methylquinolinium-5-sulphosalicylate monohydrate: Synthesis, characterization, multifaceted analysis of molecular structure, optical, and nonlinear optical properties

We introduce the synthesis and characterization of a novel molecular salt crystal, 2-methylquinolinium-5-sulphosalicylate monohydrate (MQSSA), obtained through an equimolar reaction between donors (D) and acceptors (A) employing crystal engineering principles. The resulting proton transfer complex, MQSSA, crystallized into a monoclinic crystal system with space group P21/C, as revealed by SCXRD analysis. Significant peaks observed in PXRD analysis confirmed the crystallinity and purity of the material. FT-IR and FT-Raman spectroscopy were employed to analyze various functional groups present in the molecule. UV–Vis-NIR spectroscopy provided insights into absorbance transmittance, lower cutoff wavelength, and optical band gap, suggesting it's suitability for diverse optical applications, while characteristic emission was identified using PL measurements. Thermal stability was assessed via TG-DTA and TG-DSC techniques. Nonlinear absorption coefficient (β), nonlinear refractive index (n2), and third-order nonlinear susceptibility (χ3) were quantified using the Z-scan technique. Hirshfeld surface analysis and fingerprint plots were utilized to gain insight into intermolecular interactions and atomic arrangements within the MQSSA crystal, emphasizing the roles of crystal structure in H...H and O...H/H...O interactions. Additionally, quantum computational methods were employed to evaluate various molecular-level electronic characteristics, including molecular orbitals, molecular electrostatic potential maps, and first and second-order nonlinear optical (NLO) polarizability, providing insights into the molecular-level NLO response properties.

Crystal structure and Hirshfeld surface analysis of 6,6'-dimethyl-2,2'-bi-pyridine-1,1'-diium tetra-chlorido-cobaltate(II).

In the title mol-ecular salt, (C12H14N2)[CoCl4], the dihedral angle between the pyridine rings of the cation is 52.46 (9)° and the N-C-C-N torsion angle is -128.78 (14)°, indicating that the ring nitro-gen atoms are in anti-clinal conformation. The Cl-Co-Cl bond angles in the anion span the range 105.46 (3)-117.91 (2)°. In the extended structure, the cations and anions are linked by cation-to-anion N-H⋯Cl and C-H⋯Cl inter-actions, facilitating the formation of R 4 4(18) and R 4 4(20) ring motifs. Furthermore, the crystal structure features weak anion-to-cation Cl⋯π inter-actions [Cl⋯π = 3.4891 (12) and 3.5465 (12) Å]. Hirshfeld two-dimensional fingerprint plots revealed that the most significant inter-actions are Cl⋯H/H⋯Cl (45.5%), H⋯H (29.0%), Cl⋯C/C⋯Cl (7.8%), Cl⋯N/N⋯Cl (3.5%), Cl⋯Cl (1.4) and Co⋯H (1%) contacts.

Bifonazole caffeate: The first molecular salt of bifonazole with enhanced biopharmaceutical property based on experiments and quantum chemistry research

In order to make novel breakthroughs in molecular salt studies of BCS class-IV antifungal medication bifonazole (BIF), a salification-driven strategy towards ameliorating attributes and aiding augment efficiency is raised. This strategy fully harnesses structural characters together attributes and benefits of caffeic acid (CAF) to concurrently enhance dissolvability and permeability of BIF by introducing the two ingredients into the identical molecular salt lattice through the salification reaction, which, coupled with the aroused potential activity of CAF significantly amplifies the antifungal efficacy of BIF. Guided by this route, the first BIF-organic molecular salt, BIF-CAF, is directionally designed and synthesized with satisfactorily structural characterizations and integrated theoretical and experimental explorations on the pharmaceutical properties. Single-crystal X-ray diffraction resolving confirms that there is a lipid-water amphiphilic sandwich structure constructed by robust charge-assistant hydrogen bonds in the salt crystal, endowing the molecular salt with the potential to enhance both dissolvability and permeability relative to the parent drug, which is validated by experimental evaluations. Remarkably, the comprehensive DFT-based theoretical investigations covering frontier molecular orbital, molecular electrostatic potential, Hirshfeld surface analysis, reduced density gradient, topology, sphericity and planarity analysis strongly support these observations, thereby allowing some positive relationships between macroscopic properties and microstructures of the molecular salt can be made. Intriguingly, the optimal properties, together with the stimulated activity of CAF markedly augment in vitro antifungal ability of the molecular salt, with magnifying inhibition zones and reducing minimum inhibitory concentrations. These findings fill in the gaps on researches of BIF-organic molecular salt, and adequately exemplify the feasibility and validity by integrating theoretical and experimental approaches to resolve BIF’s problems via the salification-driven tactic.

The improvement of nanofiltration membrane performance with lignin Cu complex as interlayer

Nanofiltration (NF) membranes are instrumental in separating small molecular organics and salts, finding widespread application in industrials such as food, pharmaceuticals, and dye printing for product purification and wastewater treatment. However, the performance of these membranes is often restricted by the inherent “trade-off” effect between selectivity and permeability. In this study, a copper- demethylated lignin (Cu-DL) interlayer between the substrate and the selective layer was fabricated, aimed at augmenting the NF membrane's efficiency. This enhancement primarily results from Cu2+ coordination adsorption with piperazine (PIP), serving to regulate the diffusion and optimize the structure of the selective layer. Concurrently, the interlayer prevents the infiltration of the selective layer to reduce the mass transfer resistance. Compared to conventional NF membranes, the NF membrane based on the Cu-DL interlayer, exhibited a marked increase in permeability from 6.2 L m-2h-1bar-1 to 12.9 L m-2h-1bar-1, while essentially maintaining its retention capabilities for Na2SO4 solutions. Additionally, this membrane exhibits the excellent separation of salts and dyes under various concentrations. This work can provide a solution for the fabrication of high-performance NF membranes and new ideas for the utilization of biomass.

Metforminium 5-fluorouracilate: The first codrug molecular salt of 5-fluorouracil demonstrating perfected in vitro/vivo characteristics and synergic antitumor effects

In order to exert the ability of biguanide metformin (MET) in optimizing biopharmaceutical properties of conventional antitumor drug 5-fluorouracil (5-FU), and further to explore synergism potentials of the biguanide drugs in the anticancer medications, a synergistic efficacy enhancement route driven through codrug salification is developed, in which the proton transference procedure is actuated through the acid-base gap, which causes optimizations in physicochemical properties and pharmacokinetic behaviors for 5-FU, and furthermore efficacy enhancement by playing adjuvant antitumor effect of biguanide drugs. Under this path, a novel codrug molecular salt metforminium 5-fluorouracilate (FU-MET) is successfully prepared as the first case of dual-drug molecular salification for 5-FU, and subjected to structural characterizations by single-crystal/powder X-ray diffraction and other techniques, confirming the existence of charge-assist hydrogen bonds and secondary helical patterns which affect physicochemical characters. The dissolubility and permeability of 5-FU are proved to be simultaneously improved after assembling the codrug, which are theoretically supported by the results from molecular electrostatic potential, Hirshfeld surface analyses and frontier molecular orbit. Furthermore, the perfection in physicochemical natures of the present codrug also lead to optimization in pharmacokinetic behaviors with prolonged half-life and higher bioavailability over pure 5-FU. More encouragingly, significant reduction in IC50 values against tumor cell lines evidence the strengthened tumor inhibition of the present molecular salt, where the synergetic effect of MET with 5-FU is found according to the CI values less than 1.0. Our present findings not only start a dual-drug molecular salification case for 5-FU with the novel crystalline codrug possessing application foreground, but contribute for exploring the possibilities of biguanide represented by MET in antitumor medication.

Metformin-Mediated Improvement in Solubility, Stability, and Permeability of Nonsteroidal Anti-Inflammatory Drugs.

Nonsteroidal anti-inflammatory drugs (NSAIDs) are class II biopharmaceutics classification system drugs. The poor aqueous solubility of NSAIDs can lead to limited bioavailability after oral administration. Metformin (MET), a small-molecule compound, can be used in crystal engineering to modulate the physicochemical properties of drugs and to improve the bioavailability of orally administered drugs, according to the literature research and preliminary studies. We synthesized two drug-drug molecular salts (ketoprofen-metformin and phenylbutazone-metformin) with NSAIDs and thoroughly characterized them using SCXRD, PXRD, DSC, and IR analysis to improve the poor solubility of NSAIDs. In vitro evaluation studies revealed that the thermal stability and solubility of NSAIDs-MET were substantially enhanced compared with those of NSAIDs alone. Unexpectedly, an additional increase in permeability was observed. Since the structure determines the properties, the structure was analyzed using theoretical calculations to reveal the intermolecular interactions and to explain the reason for the change in properties. The salt formation of NSAIDs with MET could substantially increase the bio-absorption rate of NSAIDs, according to the in vivo pharmacokinetic findings, which provides an experimental basis for developing new antipyretic and analgesic drugs with rapid onset of action.

Effective Removal of Different Heavy Metals Ion (Cu, Pb, and Cd) from Aqueous Solutions by Various Molecular Weight and Salt Types of Poly-γ-Glutamic Acid.

In light of industrial developments, water pollution by heavy metals as hazardous chemicals has garnered attention. Addressing the urgent need for efficient heavy metal removal from aqueous environments, this study delves into using poly-γ-glutamic acid (γ-PGA) for the bioflocculation of heavy metals. Utilizing γ-PGA variants from Bacillus subtilis with different molecular weights and salt forms (Na-bonded and Ca-bonded), the research evaluates their adsorption capacities for copper (Cu), lead (Pb), and cadmium (Cd) ions. It was found that Na-bonded γ-PGA with a high molecular weight showed the highest heavy metal adsorption (92.2-98.3%), particularly at a 0.5% concentration which exhibited the highest adsorption efficiency. Additionally, the study investigated the interaction of γ-PGA in mixed heavy metal environments, and it was discovered that Na-γ-PGA-HM at a 0.5% concentration showed a superior adsorption efficiency for Pb ions (85.4%), highlighting its selectivity as a potential effective biosorbent for wastewater treatment. This research not only enlightens the understanding of γ-PGA's role in heavy metal remediation but also underscores its potential as a biodegradable and non-toxic alternative for environmental cleanup. The findings pave the way for further exploration into the mechanisms and kinetics of γ-PGA's adsorption properties.

Hyperbranched Polymer Induced Antibacterial Tree-Like Nanofibrous Membrane for High Effective Air Filtration.

The air filtration materials with high efficiency, low resistance, and extra antibacterial property are crucial for personal health protection. Herein, a tree-like polyvinylidene fluoride (PVDF) nanofibrous membrane with hierarchical structure (trunk fiber of 447nm, branched fiber of 24.7nm) and high filtration capacity is demonstrated. Specifically, 2-hydroxypropyl trimethyl ammonium chloride terminated hyperbranched polymer (HBP-HTC) with near-spherical three-dimensional molecular structure and adjustable terminal positive groups is synthesized as an additive for PVDF electrospinning to enhance the jet splitting and promote the formation of branched ultrafine nanofibers, achieving a coverage rate of branched nanofibers over 90% that is superior than small molecular quaternary ammonium salts. The branched nanofibers network enhances mechanical properties and filtration efficiency (99.995% for 0.26µm sodium chloride particles) of the PVDF/HBP-HTC membrane, which demonstrates reduced pressure drop (122.4Pa) and a quality factor up to 0.083 Pa-1 on a 40µm-thick sample. More importantly, the numerous quaternary ammonium salt groups of HBP-HTC deliver excellent antibacterial properties to the PVDF membranes. Bacterial inhibitive rate of 99.9% against both S. aureus and E. coli is demonstrated in a membrane with 3.0 wt% HBP-HTC. This work provides a new strategy for development of high-efficiency and antibacterial protection products.

2-Amino-benzoxazole-oxalic acid (2/1).

In the title compound, 2C7H7N2O+·C2O4 2-, proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N-H⋯O hydrogen bonds link the components into [100] chains, which feature R 2 2(8) and R 4 4(14) loops.

Molecular Salts of Drug Famotidine with Isomeric Dihydroxybenzoic Acids

Molecular Salts of Drug Famotidine with Isomeric Dihydroxybenzoic Acids

From molecular salt to layered network: cation-driven tuning of band gap, structure, and charge transport in A3Bi2I9 (A = Cs, Rb) perovskites.

The increasing demand for eco-friendly and stable optoelectronic materials has led to interest in all-inorganic lead-free halide perovskites. This study reports the synthesis of A3Bi2I9 (A = Cs, Rb) perovskites via a solvothermal technique. The materials crystallize in hexagonal and monoclinic structures, with micrometer-sized particles. Optical investigations reveal direct band-gaps of 2.03 eV for Cs3Bi2I9 and 1.90 eV for Rb3Bi2I9. Raman spectroscopy highlights distinct vibrational modes, influenced by their structural differences. Space charge limited current (SCLC) measurements indicate varying threshold voltages and trap densities. Impedance spectroscopy and Jonscher's power law analysis reveal different polaron tunneling mechanisms in each compound. Ultrafast transient absorption spectroscopy shows the formation of self-trapped states upon photoexcitation, linked to lattice distortion and the formation of small polarons, which affect electrical conductivity.