Nanostructured surfaces are notable for diverse applications like molecular adsorption. Here, we utilize density functional theory (DFT) to explore the adsorption characteristics of aniline on a hybrid ZnO/ZnS cluster. To clarify the interaction’s nature, we performed a comprehensive analysis using Quantum Theory of Atoms in Molecules (QTAIM), Electrostatic Potential (ESP), Electron Localization Function (ELF), Non-Covalent Interaction (NCI) analysis via Reduced Density Gradient (RDG) and sign(λ₂)•ρ plots, along with Frontier Molecular Orbital (FMO) analysis. The QTAIM analysis revealed the presence of a bond critical point (BCP) between aniline’s nitrogen atom and a zinc atom on the surface. The electron density (ρ) at this point was measured to be 0.075341 a.u., with a Laplacian (∇²ρ) of +0.278076 a.u., suggesting a non-covalent, closed-shell interaction. ESP mapping revealed a distinct electrostatic complementarity between the nitrogen atom of aniline, with high electron density, and the electron-poor zinc sites on the surface. ELF analysis indicated a partial delocalization of the nitrogen lone pair upon adsorption, which implies a redistribution of electron density. NCI analysis primarily identified van der Waals interactions. RDG isosurfaces highlighted areas of weak attractive forces, which were supported by sign(λ₂)•ρ values. FMO analysis showed a decrease in the HOMO-LUMO gap from 5.44 eV for isolated aniline to 2.74 eV for the composite sample, indicating a greater electronic interaction and the possibility of charge transfer.

This paper describes a comparative study concerning the molecule 1-methyl-2-[(E)-2-(4-methylphenyl) ethenyl]-4-nitro-1H-imidazole (EMENI). The study involved experimental analysis using high-resolution X-ray diffraction and DFT calculations using the B3LYP functional, along with the 6–311G(d, p) basis set. An accurate depiction of the molecular electron charge density distribution in the compound was achieved using Hansen and Coppens' multipolar model. The study also involved a topological analysis of the total electron density and the location of critical points of the bond, which helps in evaluating the molecular reactivity. Additionally, Hirshfeld surface (HS) and reduced density gradient (RDG) analyses were conducted to explore the specific intermolecular interactions responsible for the stiffness of the molecular arrangement in the compound's packaging. The analyses revealed that H. . . H interactions significantly influenced the intermolecular contacts, comprising 34. 3% of the total interactions as indicated by the 2D fingerprint plots. Furthermore, the study included an exploration of charge transfer and establishment of the electronic characteristics of EMENI through Frontier molecular orbitals (FMO) analysis and HOMO-LUMO energies. Finally, the current study involved an in-silico investigation using molecular docking to evaluate the biological activity of the compound studied. This investigation showed that the title compound exhibits exceptional antiprotozoal activity against Trichomonas.

In the present study, the capability of the pristine and P-doped Al12N12 nanocage to deliver and detect of 5-Fluorouracil (5-FU) anticancer drug is investigated using the density functional theory (DFT) at the cam-B3LYP/6-31G(d, P) level of theory. The adsorption energy, thermodynamic parameters, natural bond orbital (NBO), atom in molecule theory (AIM), quantum parameters, reduced density gradient (RDG) and UV-Vis spectrum for all selected models are calculated and results are analyzed. The values of adsorption energy (Eads) and thermodynamic parameters (Δ G and Δ H) for 5-FU@Al12N12 and 5-FU@Al12N11P complexes are negative and obtained results reveal that all adsorption processes are spontaneous and suitable to make a delivery of drug. The Δ Δ G(sol) values of the all systems understudy in the presence of water and ethanol solvents are positive and this property is favourable to shooting drug in biological system. The AIM, RDG, NBO results indicate that the interaction between 5-FU drug and Al12N12 nanocage is weak covalent or strong electrostatic type. The band gap energy of the 5-FU/Al12N12 nanocage complex alters slightly from original values, indicating that pristine and P doped Al12N12 nanocage are not excellent candidates for making a sensitive sensor for the 5-FU drug.

In this study, the adsorption efficiency of a low-cost biodegradable adsorbent, poly (AAC-co-AM)/AC biocomposite hydrogel prepared by a green method using free radical copolymerization was studied to remove heavy metals such as copper ions. Several analyses of the hydrogel were performed, such as field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), and X-ray diffraction (XRD). The effect of some optimal conditions, such as copper ion concentration, equilibrium time, hydrogel weight, and solution temperature, was studied in the batch model. The adsorption of copper ion increased from 73.25% to 92.91% with a rising weight of hydrogel (0.01-0.1 g/50 mL) but with the increase in weight of the hydrogel, degrease the adsorption efficiency from 27.14 to 219.14 mg/g at a fixed concentration of copper ion 30 mg/L, equilibrium time of 1 h, temperature 25 °C, and agitation speed 150 rpm. Finally, as the temperature increases, the adsorption efficiency and removal percentage increase. Adsorption equilibrium studies were investigated by Langmuir and Freundlich isotherm models. The Freundlich model provided the result with better efficiency (Qe=84.567 mg/g). Calculations of non-covalent interaction, RDG, and Quantum chemical parameters are used in this study to confirm the real binding between metal ions and surfaces.

In this paper, by using of density function theory (DFT), we have investigated the interaction and adsorption of Cd+2 ion on the interior and exterior surface of pristine, C, P and C&P doped BNNTs. The calculated results indicate that the adsorption of Cd+2 is exothermic in thermodynamic approach. With adsorbing Cd+2 ion the electrical and optical properties of system alter significantly from original state. Inspection of quantum, natural bond orbital (NBO) and reduced density gradient (RDG) results confirm that the pristine and doped BNNTs are a good candidate to making sensor and adsorbent of Cd+2 in biological and environmental system.

1D coordination polymer (CP) of [CuI(μ1,3-NCS)(DAFO)]n (CP1) (DAFO = 4,5-Diazafluoren-9-one) has been synthesized through branched tube method in ethanol and compared with previously synthesized CP2. Although both CPs synthesis methods and parameters were different, both of them formed in a similar crystal system (orthorhombic) and space group (Pmn21). The optical properties and structure of CP1 were further investigated in detail by bandgap energy (Eg = 5.63 eV), UV-Vis and FT-IR spectra. The difference in the crystallography temperature (CP1 in 290 K and CP2 in 200 K) causes slight differences in the bond lengths and angles in the geometry center. 3D Hirshfeld surface and 2D fingerprint plots analyses offer the predominance contribution of H–C⋯H (18.9%) for CP1 and H–C⋯H (19.9%) for CP2. The most obvious distinguishes in the interactions in both CPs are C–N (8.4%) and (3.3%), Cu–S (4.8%) and (0.0%), Cu–N (3.3%), and (11.4%) for CP1 and CP2, respectively. Due to the determined asymmetric unit of the crystal structure of both CPs, there are some distinctions in the HS and 2DFP analysis of the CPs. Solvent-free decomposition of CP1 crystals at 750 ℃ led to the synthesis of CuO nanoparticles with particles size of ~12 nm.

In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the effects of Cu and Ni decorated on Boron nitride nanocage (B12N12) on the interaction of 8-hydroxyquinoline (8-HQ) drug as a novel candidate for drug delivery. The adsorption energy and thermodynamic results demonstrated that the adsorption of 8-HQ drug from O and N sites on the surface of nanocage was more favorable than other sites, and with decorating Cu and Ni atoms, the adsorption process of the 8-HQ drug was exothermic and spontaneous on the nanocage surface. The gap energy and global hardness values of the Ni and Cu decorated B12N12 nanocage was smaller than the pristine B12N12 nanocage, so the conductivity and reactivity of nanocage in this state was more than that the other states. The atom in molecule (AIM), reduced density gradient plots (RDG), and electron localized function (ELF) results confirmed that the nature of bonding between 8-HQ drugs with B12N12 nanocage was partially covalent or electrostatic. The UV-visible results revealed that with decorating Cu and Ni atoms, the optical properties of the system alter significantly from pure state. The results of this study can be used to make a novel sensitive sensor and novel drug delivery carriers for the 8-HQ drug.

In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the effects of Cu and Ni decorated on Boron nitride nanocage (B12N12) on the interaction of 8-hydroxyquinoline (8-HQ) drug as a novel candidate for drug delivery. The adsorption energy and thermodynamic results demonstrated that the adsorption of 8-HQ drug from O and N sites on the surface of nanocage was more favorable than other sites, and with decorating Cu and Ni atoms, the adsorption process of the 8-HQ drug was exothermic and spontaneous on the nanocage surface. The gap energy and global hardness values of the Ni and Cu decorated B12N12 nanocage was smaller than the pristine B12N12 nanocage, so the conductivity and reactivity of nanocage in this state was more than that the other states. The atom in molecule (AIM), reduced density gradient plots (RDG), and electron localized function (ELF) results confirmed that the nature of bonding between 8-HQ drugs with B12N12 nanocage was partially covalent or electrostatic. The UV-visible results revealed that with decorating Cu and Ni atoms, the optical properties of the system alter significantly from pure state. The results of this study can be used to make a novel sensitive sensor and novel drug delivery carriers for the 8-HQ drug.