Intermolecular Hydrogen Bonds Research Articles

Hopping-Phase Ion Bridge Enables Fast Li+ Transport in Functional Garnet-Type Solid-State Battery at Room Temperature.

Composite polymer electrolytes (CPEs) containing Li6.4La3Zr1.4Ta0.6O12 (LLZTO) is widely regarded as leading candidate for high energy density solid-state lithium-metal batteries due to its exceptional ionic conductivity and environmental stability. However, Li2CO3 and LiOH layers at LLZTO surface greatly hinder Li+ transport between LLZTO-polymer and the electrode-electrolyte interface. Herein, the surface of LLZTO is boronized to obtain functionalized LLZTO, and its conversion mechanism is clarified. By dissolving the crystal structure of cellulose to obtain hopping-phase ion bridge (HPIB), which release the Li+ transport activity of its oxygen-containing polar functional group (─OH, ─O─). Therefore, a high-throughput ion transporter (HTIT-37) with high ion transfer number (0.86) is prepared by introducing the HPIB into functionalized LLZTO and polyvinylidene fluoride interface by intermolecular hydrogen bond interaction, and it is demonstrated that the HPIB acts as a "highway" for the Li+ across this heterogeneous interface. Moreover, the HPIB is found to self-adsorb on the SEI surface, leading to fast Li+ transport kinetics at anode-CPE interface. Thus, the lifespan of Li|HTIT-37|Li is over 8000 h, and the critical current density exceeds 2.3 mA cm-2. The LiNi0.5Co0.2Mn0.3O2|Li and Li1.2Ni0.13Co0.13Mn0.54O2|Li battery remains stable with the HPIB-enhanced electrode process, proving the application potential of LLZTO-based CPE in high energy density SSLMB.

Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.

Three bisferrocene-based bis(acylthiourea) positional isomers, namely, 1,2-bis(ferrocenylcarbonylthioureido)benzene (1), 1,3-bis(ferrocenylcarbonylthioureido)benzene (2) and 1,4-bis(ferrocenylcarbonylthioureido)benzene (3), all [Fe2(C5H5)2(C20H16N4O2S2)], have been synthesized via facile nucleophilic addition reactions of 2.3 equivalents of ferrocenoyl isothiocyanate with o-, m- and p-phenylenediamine, respectively. The structures of the three new synthesized isomers were fully characterized by 1H NMR, 13C NMR, IR and UV-Vis spectroscopy, elemental analyses and cyclic voltammetry. In addition, the structures of acetone monosolvated compound 1 (1·CH3COCH3), as well as compounds 2 and 3, have been determined by single-crystal X-ray diffraction. A combination of intermolecular N-H...S and C-H...S hydrogen bonds connects the components of compound 1·CH3COCH3 into infinite helix chains. Two pairs of different N-H...S and C-H...S intermolecular hydrogen bonds, as well as N-H...O and C-H...π co-operating interactions, link the molecules of compound 2 into a two-dimensional network. In contrast, compound 3 displays a one-dimensional double-chain array via two intermolecular C-H...S hydrogen bonds. Therefore, the three reported positional isomers present unique individual crystal assemblies.

Crystallographic and computational characterization and in silico target fishing of six aromatic and aliphatic sulfonamide derivatives.

The molecular and crystal structures of six compounds containing sulfonamide moieties are described. It has been shown that the geometric parameters of the sulfonamide group depend little on the nature of the substituents. Their bond lengths and bond angles remain almost the same and are in good accordance with those known from the literature. In crystals, depending on the type of substituents the molecules exist in the form of either monomers or dimers joined by intermolecular hydrogen bonds involving sulfonamide fragments. Introduction of large substituents into the molecules changes the way of packing of the studied sulfonamides and decreases the number of intermolecular hydrogen bonds in the crystals. The value of this dihedral angle may affect the nature and strength of the intermolecular bonding of the species in crystals. In silico analyses predicted low toxicity and potential enzyme inhibition, along with antiprotozoal properties, suggesting these compounds as candidates against protozoan pathogens. Molecular docking confirmed inhibitory potential against trypanothione reductase, supporting antiprotozoal activity. Consequently, these compounds may serve as promising lead-like molecules for drug development targeting protozoan infections.

Production of oleogel from palm olein and rice bran oil in combination with octenyl succinate anhydrous modified porang glucomannan

Octenyl succinate anhydrous modified Porang Glucomannan (PGOS) has amphiphilic characteristics so it has the potential to be used as a gelator for oleogel production using the emulsion-template method. The aim of this study was to obtain the appropriate PGOS concentration and oil/water ratio in oleogel production using palm olein and rice bran oil fractions. The concentration of PGOS consists of 1; 2; or 3% while the oil/water ratio consists of 40:60; 45:55; or 50:50. Parameters observed included iodine value and the fatty acid profile of palm olein and rice bran oil, oil loss and emulsion microstructure, oleogel hardness, fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) profiles. The results showed that the oleogel formed using rice bran oil produced an oleogel with better characteristics than palm olein. PGOS concentration of 1% with an oil/water ratio of 40:60 was able to reduce oil loss to 0%. The oleogel formation occurs because the oil is trapped in a network formed through intermolecular hydrogen bonds which were confirmed from the FTIR and XRD profiles. Oleogel can be applied as a substitute for animal fat in food products.

Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method

Cirsilineol is a natural product that has pharmacological characteristics and is used to prevent the growth of cancer. This study aims to investigate the spectroscopic, electronic, and biological properties of drugs and predict their suitability for drug-like candidates to inhibit prostate cancer. The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. Spectral measurement for IR and Raman provided evidence of intra-molecular hydrogen bonding of the OH group in ring R1. The electronic transition properties of the title compound were determined using TD-DFT with a polarized continuum model in solvent ethanol, resulting in a blue shift in absorption wavelength. The electrostatic potential mapped with the van der Wall surface predicted effective electrophiles and nucleophiles, allowing for the layout of intra- and intermolecular hydrogen bonds. The pharmacological properties of cirsilineol determined by ADMED analysis confirmed that it is non-toxic. To assess the biological performance of cirsilineol, molecular docking was performed with protein codes 1E3G and 1GS4, which showed inhibition action with binding affinity −7.7 and −7.8 kcal/mol, respectively.

Synthesis and crystal structure of 2,2,2-trichloroethyl N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate

An orthogonally addressable 3,6-disubstituted 1,2,4,5-tetrazine, namely 2,2,2-trichloroethyl N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate (C14H14Cl3N5O3), was synthesized and characterized by single-crystal X-ray diffraction. The tetrazine comprises a free hydroxyl and a 2,2,2-trichloroethoxycarbonyl protected amino group, which gives rise to hydrogen-bonding interactions each making the tetrazine highly linked in the solid state. The carbamate moieties form intermolecular hydrogen bonds, stacking the tetrazine molecules above each other, while lateral hydrogen bonds are formed between a tetrazine N atom and a hydroxyl group, the latter interaction being a scarcely explored structural feature of 1,2,4,5-tetrazines.

IR Fingerprint of the Intermolecular Hydrogen Bond on Amino Acids and Its Relevance to Chaperone Activity of αB-Crystallin.

Intermolecular hydrogen bonds between carboxyl (COO-) and amino groups are a common weak interaction in proteins. Infrared (IR) spectral assignment of such an intermolecular hydrogen bond provides a fingerprint for studying protein-protein interactions as its absorption frequency is affected by the molecular electrostatic environment. Temperature-dependent FTIR and temperature-jump time-resolved IR absorbance difference spectra of several typical amino acids and those of wild type and single-site mutated αB-crystallin were performed. It was found that the antisymmetric vibrational frequency of the COO- groups in amino acids decreases from approximately 1626 to 1610 cm-1 upon the formation of intermolecular hydrogen bonds, which was further supported by DFT calculations, while the IR frequency of the intermolecular hydrogen bonds on the formation of intermolecular hydrogen bonds, which was further supported by DFT calculations, while the IR frequency of the intermolecular hydrogen bonded COO- groups at the αB-crystallin dimeric interface was also observed around 1610 cm-1. With this spectral label, the active site of αB-crystallin, a heat shock molecular chaperone against the UV-light-damaged γD-crystallin was investigated. The active site was found to be localized at an arch loop structure connecting the two β-strands locked by intermolecular hydrogen bonds at the dimeric interface. It is the liberated arch loop after breaking of the intermolecular hydrogen bond locks that binds the damaged γD-crystallin, leading to the observed chaperone-like activity of αB-crystallin.

A Study on Structural Changes During the Thermal Stabilization Stage of Hemp Fibers Impregnated with Phosphoric Acid Before Carbonization and Activation

Abstract After being wet treated with 4% phosphoric acid (H3PO4) aqueous solution, industrial hemp fiber was subjected to thermal stabilization processes at temperatures of 160, 180, 200, 220, 240 and finally 250 °C and holding times of 30 min. Some basic analyses were used to determine the structural and characteristic changes of all samples for the thermal stabilization of hemp fibers in an oxygen environment before the carbonization and activation processes. These included linear density, fiber thickness, flame testing, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), infrared spectroscopy (IR), X-ray diffraction, and Scanning Electron Microscopy (SEM) measurements. DSC analysis showed that impregnation of the phosphoric acid (PA) mixture increased thermal stabilization and prevented the formation of volatile products by blocking the hydroxyl groups in the cellulose structure. TGA thermograms showed an increase in carbon yield at increasing stabilization temperature values. The results from XRD indicated that the cellulose II crystal structure disappears with the increase of the stabilization temperature and an amorphous structure appears. IR spectra show that the partial loss of intramolecular and intermolecular hydrogen bonds continues as a result of the simultaneous removal of hydroxyl groups and water removal reactions. After a 250 °C stabilization, the carbon yield at 900 °C was 42%. These findings highlight the importance of H3PO4 in accelerating the formation of an aromatic structure, which is critical for withstanding the high temperatures of subsequent carbonization and activation stages. Graphical abstract

Hydrogen bonding in the crystal structure of molnupiravir Form I, C13H19N3O7

Molnupiravir Form I crystallizes in space group C2 (#5) with a = 6.48110(17), b = 8.71848(19), c = 27.0607(19) Å, β = 91.920(4)°, V = 1528.22(12) Å3, and Z = 4 at 295 K. The crystal structure consists of supramolecular double layers of molecules parallel to the ab-plane. The layer centers consist of hydrogen-bonded rings forming a 2D network and the outer surfaces of isopropyl groups, with van der Waals interactions between the layers. Each O atom acts as an acceptor in at least one hydrogen bond. A strong O–H⋯O hydrogen bond forms between the hydroxyl group of the oxolane ring and the carbonyl group of the oxopyrimidine ring. The other oxolane hydroxyl group forms bifurcated intra- and intermolecular hydrogen bonds. The hydroxylamino group forms an intramolecular O–H⋯N hydrogen bond with an N atom of the oxopyrimidine ring. The amino group forms an intermolecular N–H⋯N hydrogen bond to the same N atom of the ring. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Morphological, thermal, optical, and electronic characteristics of PVA/PVP filled WO3 nanocomposites

PVA/PVP filled Tungsten oxide (WO3) nanoparticles hybrid polymer nanocomposites are fabricated using a simple solution casting technique. The XRD, FTIR, and SEM images signify the effective incorporation of WO3 nanoparticles (NPs) in the PVA/PVP mix host matrix. PXRD study indicated that the incorporation of WO3 nanoparticle concentrations up to 3 wt. percent in the host matrix mix upsurges the crystallinity of the polymer nanocomposites. FTIR spectroscopy confirms the existence of intermolecular hydrogen bond formation amongst nanoparticles and the PVA/PVP matrix. SEM analysis demonstrates the WO3 nanoparticles were evenly distributed in the PVA/PVP mix matrix. The tangent loss curve's characteristics for different WO3 doping concentrations indicate that PVP-PVA/(x)WO3 nanocomposites represent both relaxations and non-relaxation dipoles. The tangent loss has a relatively steady value above 0.1 MHz, with a minimal value of 0.09208 at x = 3 wt% loading concentration. The result suggests that the nanocomposite functions as a substance with no loss. The capacitance (Cp) among two electrodes on the bottom and top sides of the nanocomposites was evaluated at pressures varying from 80 to 200 bar to explore the application of the pressure sensor. Thermal evaporation of PVA/PVP:WO3 nanocomposites yielded the changing oxygen vacancy percentage as the WO3 level rose. The moisture-resistant performance of PVA/PVP: WO3 nanocomposites ranged from negative to positive. The PVA/PVP:WO3 nanocomposites has shown its significance in fabricating material for optoelectronic devices including humidity sensors. The nanocomposite for x = 3 wt% is thermally stable in all test ranges up to 890 °C. The findings indicate that WO3 in the produced films improved their thermal stability.

Crystal Structures of d-Lyxono-1,4-lactone and Its O-Tosyl Derivative.

γ- and δ-lactones were formed by bromine oxidation of commercially available D-lyxose, as confirmed by IR analysis. The former was isolated, and its structure was confirmed by NMR spectra and X-ray analysis. In this structure, the presence of both intermolecular and intramolecular hydrogen bonds was found. Intermolecular interactions in the crystal were illustrated using the Hirshfeld surfaces. Due to steric reasons, 3,5-O-isopropylidene-d-lyxono-1,4-lactone was formed, which in a further step led to the formation of a 2-O-tosyl derivative. Its structure was confirmed by X-ray diffraction analysis. The additional ring of the O-isopropylidene derivative caused the lactone ring to change conformation to 3E. In the crystal structure of this compound, only C-H⸱⸱⸱O intermolecular interactions were present, as confirmed by the Hirshfeld surface analysis.

Improving the solubility of pseudo-hydrophobic chemicals through co-crystal formulation.

Natural products are ligands and in vitro inhibitors of Alzheimer's disease (AD) tau. Dihydromyricetin (DHM) bears chemical similarity to known natural product tau inhibitors. Despite having signature polyphenolic character, DHM is ostensibly hydrophobic owing to intermolecular hydrogen bonds that shield hydrophilic phenols. Our research shows DHM becomes ionized at near-neutral pH, allowing the formulation of salts with transformed solubility. The MicroED co-crystal structure with trolamine reveals DHM salts as metastable co-crystalline solids with unlocked hydrogen bonding and a thermodynamic bent to solubilize in water. All co-crystal formulations show better inhibitory activity against AD tau than the nonsalt form, with efficacies correlating to enhanced solubilities. In vitro and in vivo pharmacokinetic measures demonstrate that DHM co-crystals display enhanced absorption and distribution with altered rates of elimination, suggesting that co-crystal formulations could be strategically used to fine-tune delivery properties. These results underscore the role of structural chemistry in guiding the selection of solubilizing agents for chemical formulation. We propose DHM co-crystals are appropriate formulations for research as dietary supplements to promote healthy aging by combating protein misfolding, although central nervous system (CNS) delivery remains a major limitation. DHM may be a suitable backbone for medicinal chemistry and possible development of pharmaceuticals with enhanced CNS exposure.

Determining the Recruiting Rate of Spontaneously Blinking Rhodamines by Density Functional Calculations.

A recruiting rate (krc) of 0.1-5 s-1 has been proposed as the criterion for super-resolution spontaneously blinking rhodamines. Accurate prediction of the recruiting rate (krc) of rhodamines is very important for developing spontaneously blinking rhodamines. However, as far as we know, there is no reliable theoretical method to predict the krc. Herein, we meticulously investigated the effect of intermolecular hydrogen bonds on the spirocyclization reactions of rhodamines. Moreover, a theoretical descriptor (ΔEC-T) was proposed to reliably assess the krc. ΔEC-T quantified the ring-opening energy barrier of spirocyclization reactions. A robust linear correlation was established between theoretical ΔEC-T values and experimentally krc values. Based on this correlation, we designed and screened five spontaneously blinking sulfonamide rhodamine dyes with optimized krc values. We expected that these findings could enable the targeted design of spontaneously blinking rhodamines.

Transformation fate of bisphenol A in aerobic denitrifying cultures and its coercive mechanism on the nitrogen transformation pathway.

Bisphenol A (BPA) is a commonly used endocrine-disrupting chemical found in high levels in wastewater worldwide. Aerobic denitrification is a promising alternative to conventional nitrogen removal processes. However, the effects of BPA on this novel nitrogen removal process have rarely been reported. Herein, we investigated the removal and interaction effects of BPA (0, 0.1, 1, and 10 mg/L) in aerobic denitrifying cultures. Our experimental results demonstrated that the aerobic denitrification system could remove 66%-86% of BPA from wastewater. Fourier transform infrared spectroscopy revealed that polysaccharides and amides were the primary sites for adsorption. An increase in the type and number of intermolecular hydrogen bonds might enhance the ability of aerobic denitrifying cultures to adsorb BPA. Adsorption kinetics analysis demonstrated that inhomogeneous multilayer adsorption was the leading cause of BPA removal. Adsorbed BPA decreased the sedimentation, flocculation, and hydrophobicity of aerobic denitrifying cultures, triggering changes in the levels of proteins and polysaccharides in extracellular polymeric substances. As the influent BPA increased from 0 to 10 mg/L, the nitrate-nitrogen and total organic carbon in the reactor effluent increased from 0.4 ± 0.2 and 26 ± 7.9 mg/L to 18.8 ± 9.3 and 116.2 ± 55.6 mg/L, respectively. BPA (initial concentration range: 1-10 mg/L) significantly influenced the abundance of genes involved in the nitrogen transformation pathway, contributing to the increase in the abundance of gaseous NOx-transformed genes and altering the relative abundance of denitrifying bacteria, particularly Thauera. Correlation analyses revealed that Pseudomonas, Thauera, and AKYH767 are important for maintaining systemic nitrogen transformations and BPA adsorption.

Effect of dynamic high pressure microfluidization on pasting, gelling and rheological properties of starch composite with β-glucan both from highland barley.

The objective of this study was to investigate the effect of β-glucan on the pasting, gelling, rheological properties, and multi-level structures of the highland barley (HB) starch after dynamic high pressure microfluidization (DHPM) treatment, exploring the inhibition mechanisms of starch retrogradation by endogenous β-glucan after DHPM. DHPM treatment led to a decrease in the viscosity (K values from 161.1 to 54.4) of HB starch-β-glucan composite as the pressure increased from 0 to 120 MPa, while an increase in the viscosity was induced by DHPM treatment cycles from 1 to 3 at 120 MPa. Similar changes were also found in the relative crystallinity (RC) and degree of retrogradation (DR). The RC values decreased from 44.66 % to 25.53 %, and the DR values decreased from 53.4 % to 24.6 % as the DHPM pressure increased from 0 MPa to 120 MPa (p < 0.05). However, when number of DHPM cycles increased from 1 to 3 under 120 MPa, the RC value and DR value increased to 35.99 % and 31.9 %, respectively. Scanning electron microscopy images demonstrated that β-glucan formed a protective layer around HB starch granules after DHPM treatment at 120 MPa for one pass. Fourier transform infrared spectra and X-ray diffraction results indicated the intra- and intermolecular hydrogen bonds between HB starch and β-glucan were strengthened by DHPM. Endogenous β-glucan emerged as a strong candidate for inhibition of HB starch retrogradation. This study highlights an innovative and promising strategy for improving the properties of HB starch and facilitating its utilization.

Design of an abiotic unimolecular three-helix bundle.

Starting from the solid state structure of C 3-symmetrical homochiral parallel trimolecular bundle of three aromatic helices held together by intermolecular hydrogen bonds, we have used simple rational principles and molecular modelling to design a similar heterochiral structure where one helix had an opposite orientation and handedness. A rigid and a flexible linker to connect these helices and transform the bundle into a unimolecular object were designed and synthesized. Model sequences with two helices and one linker were then prepared. Their conformations were investigated in solution by nuclear magnetic resonance and circular dichroism, in the solid state by X-ray crystallography, and by molecular dynamics simulations, overall supporting the initial design. A final 6.9 kDa unimolecular three-helix bundle was then prepared using a fragment condensation approach. Solution studies support the formation of the targetted tertiary fold in the case of the rigid linker, thereby validating the overall approach.

Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κO}cobalt(II).

A novel coordination compound, [Co(L)2(H2O)4], was synthesized from aqueous solutions of Co(NO3)2 and the ligand 2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetic acid (HL, C5H6N2O2S2). In the monoclinic crystals (space group P21/c), the cobalt(II) ion is located about a centre of symmetry and is octa-hedrally coordinated by two L- anions in a monodentate fashion through carboxyl O atoms and by four water mol-ecules. A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter-molecular inter-actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.

Penguin feather-inspired flexible aerogel composite films featuring ultra-low thermal conductivity and dielectric constant.

Given extremely high porosity, aerogels have demonstrated remarkable advantages in serving as thermal insulation and wave-transparent materials. Unfortunately, their practical applications are greatly confined by their inherent fragility. The recent emergence of polymer aerogels presents an ideal platform for the development of flexible aerogel films. However, additional cross-linking agents are necessitated for constructing a robust structure, complicating the production process. Herein, we report a flexible aerogel film based on meta-aramid composites, inspired by the porous structure of penguin feathers. The intermolecular hydrogen bonds function as natural cross-linking agents. Their disruption results in the dissolution of meta-aramid fibers, while their reconstruction facilitates localized rearrangement of meta-aramid chains during the sol-gel process, generating closed nanopores. Furthermore, fluorinated hollow glass microspheres are filled, compressing the nanopores situated near the interface to 75-150 nm. This meets the critical threshold required by the Knudsen effect, decreasing the thermal conductivity to levels below that of ambient air. At an optimized doping ratio of 3 wt%, the thermal conductivity is 21.6 mW m-1 K-1, while achieving a low dielectric constant of 1.43. Simultaneously, aerogel films exhibit enhanced mechanical properties, and also show benefits of hydrophobicity, colorability, ultralightness, and flame retardancy, making themselves multifunctional materials suitable for practical applications.

The effect of ionic regulation on the structure of whey protein during ultrafiltration process and hydraulic reverse cleaning efficiency.

The effects of ionic regulation on the structure of membrane surface proteins and backwashing efficiency during ultrafiltration were investigated to reveal the mechanism of ionic mitigating membrane fouling. The repulsion between proteins and membrane was enhanced after ion regulation. With the extension of ultrafiltration time, the α-helix and random coil of membrane surface proteins were decreased, while the β-turn structure increased which was subjected to continuous regulation by Na+, Zn2+ and K+ at 4min, 8min and 12min, respectively. Fourier transform infrared spectroscopy and Raman spectroscopy of membrane surface proteins showed that intra- and intermolecular hydrogen bonds of proteins were reduced on membrane surface. The exposed hydrophobic amino acid groups were reduced. The experimental group which was regulated by Na+ Zn2+ and K+ was favourable for the reduction of cake resistance (Rc) and had a lower square roughness (Rq) on membrane surface during filtration process. However, this could lead to the increased pore blockage (Rp), which was not conducive to hydraulic reverse cleaning efficiency compared to the experimental group regulated by K+, Zn2+ and Mg2+. Therefore, regulation of the whey ultrafiltration process by different ions at specific time is helpful in alleviating membrane fouling.

Comprehensive Study of a Mercaptopyridine Derivative: Single Crystal Structure, Spectral Characterization, DFT, In silico Studies, and Biological Activity

AbstractIn this present study, a new compound 2‐{[(2,3,5,6‐tetramethylphenyl)methyl]sulfanyl}pyridin‐1‐ium bromide (MCPD1) was synthesized from mercaptopyridine and mono bromo durene. Single crystal X‐ray diffraction, 1H NMR, 13C NMR, and FT‐IR were used to characterize the structure. The single crystal X‐ray diffraction results indicated that the title compound crystallizes in a monoclinic crystal system with the P 21/c space group with lattice parameters of a = 12.806(4) Å,b = 9.266(3) Å, and c = 14.919(4) Å and the crystal is stabilized by a strong intermolecular hydrogen bond. Hirshfeld surface analysis, a technique for quantifying molecular interactions, was employed to investigate the crystal structure. Theoretical studies were done by density function theory using B3YLP method and 6–311 ++ G(d,p) basis set by the firefly program. SCXRD Experimental results are confirmed by the theoretical studies of the structural and physicochemical features of the compound. The in silico studies including molecular docking and ADME analysis revealed the drug‐likeness of the synthesized crystal with higher binding affinity and less cytotoxic in nature. The DNA binding ability of the compound was studied. The compound exhibits significant cytotoxic activity against SK‐MEL‐2 melanoma cells and moderate activity against MCF‐7 breast cancer cells, demonstrating its potential as a versatile anticancer agent.