Weak Intermolecular Interactions Research Articles

Febuxostat solubilization and stabilization approach using solid dispersion method: Synergistic effect of dicalcium phosphate dehydrate and chitosan

Drug solubilization studies are continuously being conducted. Febuxostat (FBX) has a low solubility in water. This study aims to develop a stable FBX-solid dispersion (SD) formulation using a solvent evaporation method. The solubilization strategy of FBX is to develope an optimal FBX-SD formulation by selecting a solubilizer and carrier through the screening method. The final selected solubilizer, macrogol 15 hydroxystearate and polyoxyl 15 hydroxystearate (Kolliphor® HS-15), is widely used in the pharmaceutical industry as a nonionic solubilizing and emulsifying agent and has low toxicity. Especially when commonly used in developing lipophilic drug formulations, it dissolves well in water and ethyl alcohol. The optimal composition ratio of the formulation (SD4) was FBX:HS-15®:granular dicalcium phosphate dehydrate (DCP-D): A synthetic magnesium aluminometasilicate (Neusilin®UFL2):chitosan = 1:3:3:1:1 (w/w) and showed 3.0-, 2.3-, and 1.1-fold higher dissolution (%) of FBX compared to that of the Feburic tab® in pH 1.2 media, distilled water (DW), and pH 6.8 buffer, respectively. Also, in vitro release and in vitro permeability in SD4 formulation showed higher than that of Feburic tab®. Based on its stability over 6 months, it was confirmed that chitosan acted as a stabilizer. Moreover, due to weak intermolecular interactions, FBX in the SD4 formulation was considered to exist in a mixed state of amorphous and crystalline FBX. In conclusion, the improved dissolution (%) and stability of FBX in SD4 formulation were secured through the synergistic effect of excipients.

Carbon dioxide capture from air leading to bis-[N-(5-methyl-1H-pyrazol-3-yl-κN2)carbamato-κO]copper(II) tetra-hydrate.

A mononuclear square-planar CuII complex of (5-methyl-1H-pyrazol-3-yl)carbamate, [Cu(C5H6N3O2)2]·4H2O, was synthesized using a one-pot reaction from 5-methyl-3-pyrazolamine and copper(II) acetate in water under ambient conditions. The adsorption of carbon dioxide from air was facilitated by the addition of di-ethano-lamine to the reaction mixture. While di-ethano-lamine is not a component of the final product, it plays a pivotal role in the reaction by creating an alkaline environment, thereby enabling the adsorption of atmos-pheric carbon dioxide. The central copper(II) atom is in an (N2O2) square-planar coordination environment formed by two N atoms and two O atoms of two equivalent (5-methyl-1H-pyrazol-3-yl)carbamate ligands. Additionally, there are co-crystallized water mol-ecules within the crystal structure of this compound. These co-crystallized water mol-ecules are linked to the CuII mononuclear complex by O-H⋯O hydrogen bonds. According to Hirshfeld surface analysis, the most frequently observed weak inter-molecular inter-actions are H⋯O/O⋯H (33.6%), H⋯C/C⋯H (11.3%) and H⋯N/N⋯H (9.0%) contacts.

Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

In this paper, we used a theoretical measure known as distance between the states, , to determine the bipartite entanglement of a one dimensional magnetic dimer system. The calculation was compared with the well-known entanglement measure, concurrence, and found to be the same. was, then, expressed in terms of two thermodynamic quantities, namely, magnetic susceptibility and specific heat. Experimental verification of temperature variation of the bipartite entanglement measure in terms of magnetic susceptibility and specific heat was done on single crystals of copper acetate-an excellent one dimensional dimer system. The results showed the existence of bipartite entanglement till temperatures as high as room temperature! Large sized single crystals of copper acetate were grown by a new evaporation technique and characterised by thermogravimetric analysis, IR and Raman spectroscopy measurements. Density functional theory calculations were done to calculate the delocalisation index which showed much lower values of than other bonds, implying that the probability of direct Cu–Cu exchange in copper acetate is very small. Band structure calculations revealed the presence of flat bands at the Fermi level implying very weak intermolecular interactions in copper acetate.

Vapor-Induced Assembly of a Platinum(II) Complex Loaded on Layered Double Hydroxide Nanoparticles.

Controlled self-assembly of PtII complexes is key to the development of optical and stimuli-responsive materials, but designing and precisely controlling them is still difficult owing to weak intermolecular interactions. Herein, we report the successful water-vapor-induced assembly of an anionic PtII complex [Pt(CN)2 (ppy)]- (Hppy=2-phenylpyridine) electrostatically loaded onto cationically charged layered double hydroxide (LDH) nanoparticles consisting of Mg2+ and Al3+ ions. When the PtII complexes were densely loaded onto the LDH nanoparticles, the assembly was maintained, even in dilute aqueous media. In the case of sparse loading, the PtII complexes were loaded discretely in the dry state; however, when water vapor was adsorbed, the increased mobility of the PtII complexes led to their assembly on the LDH nanoparticles. The presence of water vapor led to a drastic change in luminescence from green to orange.

Nonclassical Crystal Growth of Supramolecular Polymers in Aqueous Medium.

A mechanistic understanding of the principles governing the hierarchical organization of supramolecular polymers offers a paradigm for tailoring synthetic molecular architectures at the nano to micrometric scales. Herein, the unconventional crystal growth mechanism of a supramolecular polymer of superbenzene(coronene)-diphenylalanine conjugate (Cr-FFOEt ) is demonstrated. 3D electron diffraction (3D ED), a technique underexplored in supramolecular chemistry, is effectively utilized to gain a molecular-level understanding of the gradual growth of the initially formed poorly crystalline hairy, fibril-like supramolecular polymers into the ribbon-like crystallites. The further evolution of these nanosized flat ribbons into microcrystals by oriented attachment and lateral fusion is probed by time-resolved microscopy and electron diffraction. The gradual morphological and structural changes reveal the nonclassical crystal growth pathway, where the balance of strong and weak intermolecular interactions led to a structure beyond the nanoscale. The role of distinct π-stacking and H-bonding interactions that drive the nonclassical crystallization process of Cr-FFOEt supramolecular polymers is analyzed in comparison to analogous molecules, Py-FFOEt and Cr-FF forming helical and twisted fibers, respectively. Furthermore, the Cr-FFOEt crystals formed through nonclassical crystallization are found to improve the functional properties.

Insights into Thermal Transport through Molecular π-Stacking.

π-Stacking, which is a ubiquitous structural motif in assemblies of aromatic compounds, is well-known to provide a transport pathway for charge carriers and excitons, while its contribution to thermal transport is still unclear. Herein, based on detailed experimental observations of the thermal diffusivity, thermal conductivity, and specific heat of a single-crystalline triphenylene featuring a one-dimensionally π-stacked structure, we describe the nature of thermal transport through the π-stacked columns. We reveal that acoustic phonons are responsible for thermal transport through the π-stacked columns, which exhibit crystal-like behavior. Importantly, the thermal energy stored as intramolecular vibrations can also be transported by coupling to the acoustic phonons. In contrast, in the direction perpendicular to the π-stacked columns, an amorphous-like thermal transport behavior dominates. The present finding offers deep insight into nanoscale thermal transport in organic materials, where the constituent molecules exist as discrete entities linked together by weak intermolecular interactions.

1-Ethyl-4-isopropyl-1,2,4-triazolium bromide.

An ionic compound consisting of a triazolium cation and bromide anion, C7H14N3 +·Br-, has been synthesized and structurally characterized using single-crystal X-ray diffraction and NMR. The compound crystallizes in the monoclinic space group P21/m with the non-hydrogen atoms of one cation lying on general positions and the others lying on a mirror plane. One bromide ion also lies on the mirror. The extended structure exhibits only weak inter-molecular inter-actions between heterocyclic C-H groups and Br- ions.

From liquid to crystal via mechanochemical grinding: unique host-guest (HOF) cocrystal.

Mechanochemical synthesis via grinding of trimesic acid (TA, C9H6O6) and 4-chlorophenyl diphenyl phosphate (4CDP, C18H14ClO4P) (liquid at room temperature) in a 1:1 ratio resulted in the formation of an inclusion type of cocrystal. The crystallization of this phase via slow evaporation at low temperature (276-277 K) from methanol resulted in a rare `stairstep morphology' during the process of crystal growth. This morphology was not observed after crystallization of the compound from other solvents like toluene, dichloromethane, acetone, hexane and isooctane, and hence this was characteristically observed in methanol only. The characterization from single-crystal X-ray diffraction revealed the formation of a cocrystal with five molecules of TA and two molecules of 4CDP in the asymmetric unit. The trimesic acid molecules form hydrogen-bonded dimers resulting in hexagonal rings, and these rings are stacked through π-π intermolecular interactions to make a hexagonal honeycomb-like structure. The phosphate molecules, 4CDP, were found to be trapped as guests in these hexagonal channels. The similarity in the packing of trimesic acid is compared in the cocrystal and the free acid quantitatively via Xpac analysis, which establishes the relationship of a `2D supramolecular construct' between them. This signifies a unique type of arrangement in which the voids created by the trimesic acid moiety do not undergo distortion by the inclusion of the guest molecules. The quantitative analysis of the intermolecular interactions using Hirshfeld surfaces and fingerprint plots deciphers the role of both strong O-H...O hydrogen bonds and weak intermolecular interactions in the crystal packing.

Amylose complexation with diacylglycerols involves multiple intermolecular interaction mechanisms

Molecular complexation mediated by amylose can delay the oxidation of diacylglycerol (DAG) but the mechanism remains unclear, and little attention has been paid to starch–DAG complexes (SDCs). Herein, SDCs with different chain lengths (12−18 carbons) were prepared via co-precipitation and the underlying complexation mechanism was comprehensively explored. The results revealed nano-scale (∼150−500 nm) features and fewer weakly bound DAGs of SDCs with increasing chain length, attributed to complicated interchain and/or intrachain crosslinking with complexing indices ranging from 73% to 91%. X-ray diffraction, differential scanning calorimetry and thermogravimetry analysis unveiled the involvement of tight and weak intermolecular interaction mechanisms between starch and DAGs, and the former exhibited higher short-range structure order, confirmed by Fourier transform infrared spectroscopy and Raman spectroscopy. Molecular dynamics simulation showed that amylose tended to form V6-type helices around dimyristoyl- and distearoyl-glycerol with average helical cavity sizes of 9.4 and 11.3 Å, respectively, predominantly driven by hydrophobic interactions. SDCs significantly enhanced the oxidative stability of DAGs and delayed the in vitro starch digestion rate. The findings provide a paradigm for the intensive processing of DAGs to improve their oxidative stability and health-promoting efficacy.

A Polyzwitterion-Mediated Polymer Electrolyte with High Oxidative Stability for Lithium-Metal Batteries.

To achieve high-performance solid-state lithium-metal batteries (SSLMBs), solid electrolytes with high ionic conductivity, high oxidative stability, and high mechanical strength are necessary. However, balancing these characteristics remains dramatically challenging and is still not well addressed. Herein, a simple yet effective design strategy is presented for the development of high-performance polymer electrolytes (PEs) by exploring the synergistic effect between dynamic H-bonded networks and conductive zwitterionic nanochannels. Multiple weak intermolecular interactions along with ample nanochannels lead to high oxidative stability (over 5V), improved mechanical properties (strain of 1320%), and fast ion transport (ionic conductivity of 10-4 S cm-1 ) of PEs. The amphoteric ionic functional units also effectively regulate the lithium ion distribution and confine the anion transport to achieve uniform lithium ion deposition. As a result, the assembled SSLMBs exhibit excellent capacity retention and long-term cycle stability (average Coulombic efficiency: 99.5%, >1000 cycles with LiFePO4 cathode; initial capacity: 202 mAh g-1 , average Coulombic efficiency: 96%, >230 cycles with LiNi0.8 Co0.1 Mn0.1 O2 cathode). It is exciting to note that the corresponding flexible cellscan be cycled stably and can withstand severe deformation. The resulting polyzwitterion-mediated PE therefore offers great promise for the next-generation safe and high-energy-density flexible energy storage devices.

Gel characteristics of low-acetyl spruce galactoglucomannans

Galactoglucomannans (GGM) recovered from abundant forest industry side-streams has been widely recognized as a renewable hydrocolloid. The low molar mass and presence of O-acetyl side-groups results in low viscous dispersions and weak intermolecular interactions that make GGM unsuitable for hydrogel formation, unless forcefully chemically derivatized and/or crosslinked with other polymers. Here we present the characterization of hydrogels prepared from GGM after tailoring the degree of acetylation by alkaline treatment during its recovery. Specifically, we investigated gel characteristics of low-acetyl GGM dispersions prepared at varied solid concentrations (5, 10 and 15 %) and pH (4, 7 and 10), and then subjected to ultrasonication. The results indicated that low-acetyl GGM dispersions formed gels (G′ > G″) at all other studied solid concentration and pH level combinations except 5 % and pH 4. High pH levels, leading to further removal of acetyl groups, and high solid concentration facilitated the gel formation. GGM hydrogels were weak gels with strong shear-thinning behavior and thixotropic properties, and high hardness and water holding capacity; which were enhanced with increased pH and solid concentration, and prolonged storage time. Our study showed the possibility to utilize low-acetyl GGM as mildly processed gelling or thickening agents, and renewable materials for bio-based hydrogels.

Crystallization and vitrification of solutions with weak intermolecular interaction of the components

An experimental study of the phenomenon of cluster crystallization and vitrification of solutions with weak intermolecular interaction of the components was performed with use of a purposely developed method of microvolumetric scanning tensodilatometry. Volumetric effects accompanying cooling and subsequent heating of aqueous solutions of glycerol and dimethyl sulfoxide were recorded within temperature range 300…135 K, and they are completely in line with patterns of cluster crystallization. The same phenomenon was used to analyze the structure of amorphous fractions of such solutions. Formation inside of them of ice nanocrystals without breakage of hydrogen bonds between water molecules and molecules of cryoprotectant dramatically reduces stability of amorphous fractions. Based on the resulted tensodilatograms, state diagrams for solutions, which include cluster phase, were for the first time plotted.

Effects of Difluorophenyl Substituents on Structural, Redox, and Magnetic Properties of Blatter Radicals

Blatter radicals 1-(3,4-difluorophenyl)-(1a) and 1-(2,4-difluorophenyl)-3-phenyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl (1b) were prepared in good yields through oxidation of the corresponding amidrazones using MnO2 in dry CH2Cl2. Cyclic voltammetry showed that both radicals are oxidized and reduced chemically and electrochemically reversibly in accordance with −1/0 and 0/+1 processes. EPR spectroscopy indicated that spin density is mainly delocalized on the triazinyl moiety of the heterocycle. The structure of all paramagnets was unambiguously confirmed by single-crystal X-ray diffraction, and two different 1D chains of alternating radicals were identified. 3,4-difluorophenyl-derivatives 1a are packed into columns composed of two kinds of alternating centrosymmetric dimers, having comparatively short intermolecular distances. In crystals of 2,4-difluorophenyl-derivative 1b, the parallel arrangement of bicyclic moieties and phenyl rings favors the formation of 1D regular chains wherein the radicals are related by translation parallel to the crystallographic stacking axis. Magnetic susceptibility measurements in the 2–300 K region showed that in crystals of the radicals, strong antiferromagnetic interactions are dominant. Subsequent fitting of the dependence of χT on T with 12-membered looped stacks gave the following best-fit parameters: for 1a, g = 2.01 ± 0.05, J1/kB = −292 ± 10 K (according to BS-DFT calculations J2 = 0.12 × J1 and J3 = 0.61 × J1); for 1b, g = 2.04 ± 0.01 J1/kB = −222 ± 17 K. For comparison, in a nonfluorinated related radical, there are only very weak intermolecular interactions along the columns (J/kB = −2.2 ± 0.2 K). These results illustrate the magnitude of the influence of the difluorophenyl substituents introduced into Blatter radicals on their structure and magnetic properties.

Spontaneous Resolution of Chiral Janus-Type Double-Layered Metallocyclic Strips Incorporating Möbius Ring and Circular Helicate.

Homochiral metal-organic macrocyclic complexes are of great significance owing to their chirality and well-defined internal cavities that potentially have the ability to mimic complicated biological processes. Here we report a novel metal/anion-coordination co-driven strategy for the formation of nanoscale supramolecular metallocycles with unique topology, large size, and desired chirality. The enantiomeric Janus-type metallocyclic strips are assembled based on the synergistic coordination of sulfate anions and CoII ions to a bifunctional achiral ligand combining the o-phenylene-(bis)urea anion-chelating and 8-hydroxyquinoline metal-coordinating sites. The inherent chirality arises from two types of helical chiralities (triply twisted Möbius ring and circular helicate), which is observed for the first time for metal-organic complex systems. Notably, spontaneous chiral resolution by conglomerate crystallization into a pair of enantiomers (P- or M-Co9) is realized, which is attributed to the multiple weak intermolecular interactions facilitating the hierarchically helical superstructure.

Self-assembly, crystal structure, computational studies, optical investigation, magnetic and biological properties of novel compounds based on methoxyphenyl piperazinium ligand

Two novel methoxyphenyl-based piperazine compounds have been investigated. The crystal structures of [C11H18N2O][Co(SCN)4] (1) and [(C11H18N2O)4]Cl8.7H2O (2) have been determined using single crystal X-ray crystallography. However, (1) crystallizes in an orthorhombic system with the non-centrosymmetric space group P 212121 with the following lattice parameters: a=8.4637(2) Å, b=14.5848 (5) Å, c= 17.1847 (5) Å with V =2121.3 (1) Å3 and Z = 4, otherwise (2) crystallizes in monoclinic system with P 21/c space group and the following lattice parameters: a=7.2551 (2) Å, b=9.0523 (4) Å, c= 22.3575 (8) Å, β = 95.998 (3)° with V =1460.30 (9) Å3 and Z = 1 . Different interactions packed the system through N-H…S hydrogen bonds for (1). The organic entities are grouped into dimers for (2) through weak interactions and N-H∙∙∙Cl, N-H∙∙∙O, and O-H∙∙∙Cl. The robustness of the crystals is also enhanced by C–H…π of the piperazine ring. Infrared spectrums were recorded to reveal the vibrational modes of the compounds, and to highlight the optical behavior, UV–visible analysis has been carried out. Thermal analysis was carried out to highlight the thermal stability of complexes. In addition, the antibacterial assets were investigated against different bacteria. The 13C Nuclear Magnetic Resonance was carried out to highlight the presence of primary reagents in the final product. Intermolecular interaction and stabilization of dimer complexes in the crystal packing are explored using Hirshfeld surface analysis to highlight the role of molecular interaction in the crystal packing. The more detailed quantum computation from crystallographic reported self-assembled dimer complexes occurred for comprehensive structure elucidation and showed good findings. The nature of dimer complexes has been assessed by strong and weak intermolecular interactions which were examined by NCI plots and analyzed by QTAIM calculation. Then, the thermal analysis was used to confirm the crystal thermal stability, Furthermore, biological behavior was performed for the compounds against different antibacterial targets to identify to which target the compounds show the best affinity. and finally, the magnetic properties were studied to show the spin coupling for the metal complex. Magnetic measurements of the novel cobalt compound show χT values that are typical for Co(II) cations with S = 3/2.

Aggregation‐induced delayed electrochemiluminescence of organic dots in aqueous media

AbstractFull utilization of the excited species at both singlet states (1R*) and triplet states (3R*) is crucial to improving electrochemiluminescence (ECL) efficiency but is challenging for organic luminescent materials. Here, an aggregation‐induced delayed ECL (AIDECL) active organic dot (OD) containing a benzophenone acceptor and dimethylacridine donor is reported, which shows high ECL efficiency via reverse intersystem crossing (RISC) of non‐emissive 3R* to emissive 1R*, overcoming the spin‐forbidden radiative decay from 3R*. By introducing dual donor‐acceptor pairs into luminophores, it is found that nonradiative pathway could be further suppressed via enhanced intermolecular weak interactions, and multiple spin‐up conversion channels could be activated. As a consequence, the obtained OD enjoys a 6.8‐fold higher ECL efficiency relative to the control AIDECL‐active OD. Single‐crystal studies and theoretical calculations reveal that the enhanced AIDECL behaviors come from the acceleration of both radiative transition and RISC. This work represents a major step towards purely organic, high‐efficiency ECL dyes and a direction for the design of next‐generation ECL dyes at the molecular level.

3D Ag(I) coordination polymer sandwiched by water-muconate anionic layers: Synthesis, structure, Hirshfeld surface analysis, binding with BSA, and photocatalytic activity

The sonochemical reaction between silver salt, 1,3-bis(4-pyridylpropane (bpp) and trans,trans-muconic acid (H2muc) formed an Ag(I) coordination polymer with a 3D supramolecular sandwich architecture, {[Ag8(bpp)8(H2O)3].(muc)4.29(H2O)}n, (1) consisting of the silver-bpp cationic host that alternates with 2D water–muc guest anionic layers. The latter is formed by H-bonded water molecules-anions comprising hexagonal (H2O)6 clusters. The Hirshfeld surface and fingerprint plots have been used to quantify the weak intermolecular interactions in the crystal packing arrangement. The study showed that intermolecular hydrogen bonds are the most critical in constructing the titled supramolecular complex, accounting for 51.2% of the total Hirshfeld surface. Several spectrofluorimetric methods have been employed to investigate the binding interaction between Bovine Serum Albumin (BSA) and the titled complex. The complex induced significant fluorescence quenching of BSA, indicating a strong binding affinity for the protein. Static or ground state complex formation was envisaged as the primary quenching mechanism when the complex interacts with BSA. In addition, the Ag compound also offers photocatalytic properties by degrading the toxic organic methylene blue dye.

Unraveling the significant role of inter-HBs blocking the dark state in the “OFF/ON” sensing mechanism of fluorescent probe detecting picric acid

Photoinduced electron transfer (PET) and intermolecular hydrogen bonds (Inter-HBs) have been proposed as the sensing mechanism to detect picric acid (PA). However, the mechanism of turn-off/on fluorescence sensors is very complicated and needs theoretical investigations in detail. In this work, we attempted to theoretically address the photophysical properties of the boron dipyrromethene (BODIPY) and the acridine derivatives for the detection of PA. We chose two probes 5-(1,3,5,5,7,9-hexamethyl-9a,10-dihydro-5H-5 l4,6l4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-10-yl)benzene-1,3-diamine (BDP) and 9-(4-aminophenyl)-3,3,6,6-tetramethyl-10-phenyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione (ACR) to investigate the sensing mechanism. The results show that dispersion correction plays a crucial role in describing weak intermolecular interactions. The energy interleaving between the dark charge transfer (CT) and bright localized excited (LE) states is the driving force of the sensor's fluorescence quenching. After reacting with PA, the generated Inter-HBs of products BDP-PA and ACR-PA can significantly increase the energy of the dark CT state or directly changes the CT state to the LE state, thereby blocking the nonradiative decay of PET and opening the radiative pathway. This work reveals the important role played by the Inter-HBs in the fluorescence process and could provide a guide for the further design of novel fluorescent probes based on BODIPY and the acridine derivatives.

Multi-flexible organic crystal responding to different mechanical forces for flexible optical waveguides

Organic crystals with flexibility have been a research hotspot due to their huge potential in flexible optoelectronics. However, most organic crystals are brittle, which greatly restricts their application in flexible smart materials. Herein, a flexible crystal with multi-faced elastic bending and plastic twisting was reported. Even after undergoing severe twisting deformation, it could be freely bent in any direction due to the twisted shape, thus achieving the transition to three-dimensional (3D) elastic bending. The mechanisms of multiple flexibilities were investigated by detailed experimental analysis and theoretical calculations. Especially, the mechanism of twistable crystals with elasticity was well revealed by microfocus spectroscopy and theoretical calculation, which has not been reported before. It was found that the twisting of organic crystals can be attributed to the molecular rotation without spatial hindrance, abundant weak intermolecular interactions and different orientations of the intermolecular interactions. Finally, taking advantage of its flexibility, its potential application in flexible active and passive optical waveguides was demonstrated.

Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots

Burning hydrocarbons as fuel, which produces carbon dioxide and water, is a major contributor to anthropogenic global warming. Hydrocarbons are introduced into the environment through their extensive use as fuels and chemicals as well as through leaks or accidental spills during exploration, production, refining, or transport of fossil fuels. Herein, theoretical calculations based on density functional theory (DFT) was applied to investigate the adsorption behavior of C2H4, CH4 and H2 on graphene quantum dot surfaces doped with Nitrogen (N) and sulfur (S) (GQD_N, GQD_S). Theoretical calculations in this study were obtained with the dispersion correction in consideration so as to predict intermolecular interactions alongside B3LYP-D3(BJ)/6-311+G (d, p). The sites that were doped with N and S atom were found to be more stable and suitable for gas adsorption. The adsorption energy was computed to establish the surface abilities of the adsorptions under investigation. Gas adsorptions on surfaces showed similar high negative values. We may deduce from the computed adsorption energies that GQD_N and GQD_S have strong adsorptions and considered adsorptions are thermodynamically favored. The ellipticity parameter calculated using the quantum theory of atoms in molecules (QTAIM), as well as the stabilization energies obtained from natural bond orbitals (NBO), confirmed the stability of surfaces upon gas adsorptions. QTAIM also confirmed remarkable intermolecular interactions. This result also agrees with that for non-covalent interactions, which predicted weak intermolecular interactions between surface and gas molecules. GQD_N and GQD_S are good adsorbents that can adsorb C2H4, CH4, and H2 gases, respectively.