The adsorption and detection of chlorofluorocarbons (CFCs) using diverse 2D sensing materials is of significant environmental concern due to their toxic and long-term persistence in the atmosphere. This work employs density functional theory to assess the sensing potential of a graphenylene surface toward selected CFC molecules viz. CFC11 (trichlorofluoromethane, CCl3F), CFC12 (dichlorodifluoromethane, CCl2F2), and CFC13 (chlorotrifluoromethane, CClF3) in the gas phase. Optimized geometrical parameters and adsorption energy calculations indicate minimal structural perturbation of the GPNL surface, with negative E-ads values demonstrating energetically favorable interactions observed for all CFC@GPNL complexes. The calculated adsorption energies indicate favorable interactions between the analytes and the graphenylene nanosheet, following the order CFC-11@GPNL (-0.37 eV) > CFC-12@GPNL (-0.32 eV) > CFC-13@GPNL (-0.27 eV), suggesting physisorption for all investigated systems. The HOMO-LUMO energy gap analysis revealed a decrease in energy gap after adsorption, showing enhanced electrical conductivity, with CFC-11@GPNL complex identified as the most chemically reactive species among the other complexes. To ascertain the physisorption interaction of CFC molecules on the graphenylene surface, PDOS, and NBO analyses were performed. Electrostatic potential maps were employed to locate and characterize the adsorption sites and surface reactivity across the molecular surface. Furthermore, complementary QTAIM and NCI analyses confirmed the predominance of weak van der Waals (vdW) interactions, as evidenced by green regions in the 3D isosurfaces along with green scatter points appearing in the RDG graph. Among the investigated analytes, CFC-11 and CFC-12 demonstrate higher sensitivity and faster recovery times, demonstrating the promise of graphenylene as a viable sensing material for CFC detection.

The present study reports the metabolic profiling and antimicrobial evaluation of Vitex negundo seed extract. UHPLC-QTOF-MS/MS analysis identified seventeen bioactive phytoconstituents, correlated with the observed antimicrobial and antifungal activities. Among them, isoorientin (-7.3 kcal mol ⁻ ¹), quercetin (-7.8 kcal mol ⁻ ¹), and orientin (-7.4 kcal mol ⁻ ¹) exhibited strong binding affinities towards Staph Gyrase B (24 kDa). Similarly, isoorientin (-8.1 kcal mol ⁻ ¹), quercetin (-8.4 kcal mol ⁻ ¹), and orientin (-8.3 kcal mol ⁻ ¹) displayed significant interactions with secreted aspartic proteinase (SAP2) enzyme, confirming their antimicrobial potential. The aqueous-methanolic seed extract demonstrated notable inhibitory activity against Staphylococcus aureus (26.4 ± 0.3 mm; 44.08% inhibition) and Candida albicans (25.7 ± 0.4 mm; 29.73% inhibition). Density functional theory (DFT) calculations at B3LYP/6-31G level were used to optimize the ground state geometries of the identified phytochemicals and analyze their frontier molecular orbitals (FMOs) and global reactivity descriptors. Time-dependent DFT (TDDFT) calculations at the B3LYP/6-311G level (solvent: DMSO) further explored their biological relevance and nonlinear optical (NLO) properties, including ionization potential (IP), molecular electrostatic potential (MEP), and HOMO-LUMO energy gaps. These quantum chemical parameters provided mechanistic insights into the antimicrobial potential of the identified constituents. Molecular docking simulations further confirmed strong geometric complementarity and favorable binding affinities, highlighting the Vitex negundo seed extract as a promising source of a novel medicinal agent with previously unreported antifungal and antibacterial activities.

[This corrects the article DOI: 10.1371/journal.pone.0343965.].

In current research work, new hydrazone ligands (HL1-HL2) and their copper(II), nickel(II), and cobalt(II) complexes were prepared and categorized by various spectroscopic (FT-IR, proton NMR, carbon NMR and UV-vis) and physical techniques. To compare the theoretical and experimental findings, density functional theory calculations were executed at the B3LYP/6-31G (d,p) level for the following parameters: molecular electrostatic potential (MEP), global reactivity parameters, frontier molecular orbital (FMO) analysis, natural bond orbital (NBO) analysis and first hyperpolarizability analysis. The FMO analysis of the synthesized compounds has shown the potential for charge transfer in the newly synthesized compounds. The GRPs observed that all the synthesized compounds exhibited increased hardness and decreased softness, suggesting reduced reactivity and enhanced stability. The NLO properties of the complexes (1-6) are shown more polarized than their corresponding hydrazone Schiff-base ligands HL1-HL2. Various parameters were studied in ADME/T analysis. Our theoretical study shows that the synthesized compounds are potential applicants for NLO applications with properties similar to those of common NLO materials used in different technological fields.

Extremely efficient nanomaterials are urgently needed in the field of photocatalysis for solar energy conversion and fuel production applications. MXenes are gaining significant attention as a promising layered material for usage in energy conversion processes. Large surface area, controllable surface functionalities (-OH, -O, and -F), high electrical conductivity, and metallic active sites are the unique properties of MXenes. MXenes used as cocatalysts with other photocatalytic materials and reduce the recombination in photo generated charge carriers which further improve the efficiency of the material. This review summarizes the synthesis of MXenes, their surface modifications, heterojunction schemes and applications in photocatalytic CO2 reduction and H2 production application. Furthermore, several methods for the preparation of MXene-based nanostructures with enhanced photocatalytic activity are also discussed. Photocatalysis involves the generation of photo-generated electrons in semiconductor materials and their effective migration to MXenes for the initiation of photochemical processes at various heterojunctions. This review also explores the underlying processes and basic concepts of photocatalysis at different heterojunction configurations. Lastly, the review presents the challenges and future advancements in MXene based heterojunction for viable renewable fuels.

Currently, we report the preparation of transition metal complexes Co(II), Ni(II), and Cu(II) of hydrazone Schiff base ligands, which are obtained by the condensation reaction of substituted salicylaldehyde and hydrazines. The synthesized hydrazone ligands and their metal complexes were characterized by spectroscopic methods such as Fourier transform infrared (FT-IR), UV-vis, nuclear magnetic resonance (1H NMR and C13 NMR), and mass spectrometry analyses. All of the quantum chemistry calculations were performed using DFT executed in the Gaussian 09 software package. The geometry was optimized by using the density functional theory (DFT) approximation at the B3LYP level with a basis set of 6-31G (d, p). There was excellent agreement between the FT-IR values obtained experimentally and those obtained theoretically for the test compounds. It is worth noting that none of the optimized geometries for any of the Schiff base and metal complexes had any eigenvalues that were negative, indicating that these geometries represent the true minimum feasible energy surfaces. We also analyzed the electrostatic potential of the molecule and NBO calculation at the same level of theory. Gauss View 6 was utilized for the file organization of the input data. Gauss View 6.0, Avogadro, and Chemcraft were used to determine the data. Additionally, synthesized compounds were screened for antimicrobial activity against Gram-negative bacteria (Salmonella typhi, Escherichia coli) and Gram-positive bacteria (Bacillus halodurans, Micrococcus luteus) and two fungal strains (Aspergillus flavus, Aspergillus niger). These research findings have established the potential of ligands and their metal complexes as antimicrobial agents. Additionally, the compounds demonstrated promising nonlinear optical (NLO) properties, with potential applications across a wide range of contemporary technologies.

There is a persistent imbalance between energy demand and supply since renewable energy sources are intermittent. A potential answer to this ongoing problem is the development of suitable materials that could be utilized in storage energy devices. Among all the devices, supercapacitors with efficient electrode material are one of the possible storage technologies. Here in the present work, a cerium selenide/reduced graphene oxide (CeSe/rGO) heterostructure-based electrode is fabricated via hydrothermal technique. The synthesized CeSe/rGO performs well with 810.45 F g −1 specific capacitance at 1.5 A g −1 , and an exceptional rate of capability with negligible instability up to 5000th cycles. Additionally, the probable contribution of rGO to the composite's ability to increase supercapacitance through synergy effect of CeSe and rGO has been observed. EIS (Electrochemical impedance spectroscopy) was exploited to find out the mechanism of charge transmission for the fabricated material. The electrochemical analysis indicates that CeSe/rGO exhibited the superior performance than the apparently cutting-edge structures.

Electrode materials based on transition metal selenide have lately gained much favor in electrochemical supercapacitor owing to their outstanding capacitive performance, abundant availability and high electrical conductivity. In this study, we developed SmSe based reduced graphene oxide (rGO) nanocomposite via solvothermal technique. First, it is established that the SmSe/rGO nanoarray forms a porous microstructure in three dimensions. Various instrumental investigation was employed to examined the material microscopic and spectroscopic properties. The as-synthesized SmSe/rGO nanostructure possesses an outstanding specific capacitance (Cs) of 1226 F g-1 @ 1 A g-1 and remarkable long-cycle efficiency of 95.84% retention capacitance after 5000 cycles @ 1 A g-1. The incorporation of rGO into SmSe nanostructure is responsible for faster transfer of electron and providing high surface area having greater active sites which are responsible for the higher efficiency.

Multidrug-resistant infections have placed a financial and health burden on the health-care system and population. As a result, human health was faced major issues due to multidrug resistance. In the past few years various organic compounds normally used not for a long time which have a pure organic mechanism of action and instead require more bio-activation or further stimulation.Numerous studies demonstrated that bioactive compounds require trace amounts of metal ions incorporated into their chemistry for improvement of their potential to fight resistance aggressively.Deficiency of metal ions may also cause many diseases such as retardation in growth, severe anemia and cardio-vascular disease in children. These problems are overcomes by introducing new approaches with remarkable pharmacological applications and new action of mechanism that improved the efficiency of the drugs. This review explains the pharmacological importance of Schiff base metal complexes with known chemical structures reported in last five years. Bioinorganic molecules have played an important role for the synthesis of new “Metal Based Drugs”. In recent years, there has been a surge in attention to used Schiff base metal complexes to cure a variety of disorders which are challenging to treat with traditional methods. Metal complexes provided innovative opportunities due to its particular properties and acting as an intermediate between conventional inorganic and organic compounds. In recent years, the great deals of interest in the applications of Schiff base metal complexes for the treatment of several diseases that are challenging to treat with previously used conventional methods.

Organic solar cells (OSCs) with fullerene-free acceptors have recently been in high demand in the solar cell market because OSCs are less expensive, more flexible, long-lasting, eco-friendly, and, most importantly, have better photovoltaic performance with a higher PCE. We used INTIC as our reference R molecule and designed five new molecules DF1-DF5 from this R molecule. We attempted to test the power conversion efficiencies of five designed novel molecules, DF1-DF5. Therefore, we compared the PCE values of DF1-DF5 with that of R. We used a variety of computational techniques on these molecules to achieve this goal. Among the designed molecules, DF5 proved to be the best due to its lowest H-L bandgap energy Eg (1.82 eV), the highest value of λmax (844.58 nm) within dichloromethane, the lowest excitation energy (1.47 eV), and the lowest oscillator strength value. The newly designed molecule DF2 exhibited the highest dipole moment (21.98 D), while DF3 displayed the minimum binding energy (0.34 eV) and the highest Voc value (1.37 V) with HOMOdonor-LUMOacceptor. According to the partial density of states (PDOS) and transition density matrix (TDM) analysis, DF2 and DF5 exhibited the best results. Charge-transfer (CT) analysis of the blend DF5 and PTB7-Th confirmed the accepting nature of the DF5 molecule. These findings show that by modifying the end-capped units, we can create customized molecules with improved photovoltaic properties. These findings also show that when compared with R, all of the designed molecules DF1-DF5 have improved optoelectronic properties. As a result, it is strongly advised to employ these conceptualized molecules in the practical synthesis of organic solar cells (OSCs).

The methanolic extract along its various fractions Abutilon pakistanicum were analyzed to find total phenolic, flavonoids contents followed by antioxidant and α-glucosidase inhibitions of isolated pure constituents. The total content of phenolics and flavonoids was consistently higher in CH2Cl2 (54.89 and 56.06 mg/g extract respectively) compared with n-hexane, ethyl acetate, n-butanol and H2O portions (ranging between 37.81–54.89 and 38.11–56.06 mg/g extract). In order to determine active biological ingredients from CH2Cl2 subportions, extensive advanced chrotapographic separation methods resulted isolation of new flavonoid glycosides namely abutilins C-D (1–2). The structures of these constituents were interpreted by spectroscopic data including FAB-MS, ESI-MS, 1D and 2D-NMR experiments. Both flavonoid (1–2) were evaluated against antioxidant and α-glucosidase inhibitory assay. The antioxidant potential of dichloromethane extract and abutilins C-D (1–2) were determined using DPPH and nitric oxide radial scavenging assays. The abutilins C displayed significant inhibition, with IC50 values 41.66 (DPPH), 39.04 (NOS) µg/mL, using positive control ascorbic acid and quercetin respectively. Inhibitory effects of flavonoids against enzyme α-glucosidase were also investigated and abutilins C showed significant activity with IC50 values 8.27 µg/mL compared with positive control ascarbose (IC50, 5.92 µg/mL). Abutilins C can serve dual inhibitors as antioxidant agent and to treat α-glucosidase associated diseases. Phytochemicals geometries i.e ground state were optimized by density functional theory (DFT) B3LYP/TZ2P to understand the electronic properties of the studied compounds. The ground state geometries of abutilin_C, abutilin_D and reference compounds were optimized by DFT then various electronic properties were explored. Moreover, we have also investigated the global molecular descriptors, molecular electrostatic potential, Hirshfeld analysis and molecular docking by quantum chemical calculations.

Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor–acceptor–donor–π–acceptor (D–A–D–π–A) configured novel designed compounds, namely, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1. We further analyze the structure–property relationship between the quinoline–carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1–Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3–Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of Q3D1–Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1, may find their place in future hi-tech optical devices.

Organic compounds expressed excellent nonlinear optical (NLO) performance which can effectively be utilized in numerous fields like optical fibers, optical communications, and optical modulation. In this study, eight new compounds abbreviated as HCPBD1–HCPBD8 were designed by structural alterations at donor and acceptor parts using HCPBR (hexyl-2-cyano-3-[4-(pyren-1-yl) benzen-1-yl]) as reference molecule for promising nonlinear optical responses. For this purpose, natural bonding orbital (NBO), absorption spectra, frontier molecular orbitals (FMOs) and nonlinear optical (NLO) computations of HCPBR and HCPBD1–HCPBD8 were employed via M06 level of theory using 6-31G(d,p) basis set in dichloromethane solvent. All the designed molecules (HCPBD1–HCPBD8) showed smaller HOMO–LUMO energy band gap in comparison to HCPBR. Furthermore, these derivatives expressed larger softness magnitudes than HCPBR which indicated derivatives were more polarizable than parent molecule. Additionally, HCPBD1–HCPBD8 displayed red shift than HCPBR, particularly, HCPBD8 exhibited highest λmax as 1003.75 nm followed by low transition energy. Accompanying with, NBO computations revealed that prolonged hyper-conjugation and strong internal molecular interaction play key role in their stabilization as well as support to their NLO responses. Consequently, linear polarizability 〈α〉 and NLO responses such as first hyperpolarizability (β) and second-order hyperpolarizability 〈γ〉 values of HCPBD1–HCPBD8 were higher than HCPBR. Interestingly, HCPBD8 contained highest values 1576.05 (a.u.), 293,462.15 (a.u.) and 91.57 × 106 (a.u.) of 〈α〉, βtotal and 〈γ〉, respectively. This study showed that structural tailoring with various donor and acceptor units plays a crucial role to obtain alluring NLO material for optoelectronic applications.

The two isomeric trifluoromethane and nitro containing monocarbonylcurcuminoids: (1E,4E)-2-methyl-1-(4-nitrophenyl)-5-(4 (trifluoromethyl)phenyl)penta-1,4-dien-3-one (DI-MNTDO ) and (1E,4E)-2-methyl-5-(4-nitrophenyl)-1-(4-(trifluoromethyl)phenyl)penta-1,4-dien-3-one (MO-MNTDO)have been prepared by two consecutive aldol condensation reactions. The chemical structures of the DI-MNTDO and MO-MNTDO have been determined using X-ray crystallographic and spectrometric methods. The single crystal X-Ray diffraction (SC-XRD) data reveals that DI-MNTDO contains two geometrically different molecules in the asymmetric unit, while, MO-MNTDO contains one molecule in the asymmetric unit. Additionally, molecular geometric parameters, vibrational spectral analysis, as well as electronic properties of the above-mentioned molecules have been studied utilizing DFT/B3LYP/6-31G (d, p) approach. The UV-Vis spectral analysis was performed utilizing the time-dependent density functional theory (TD-DFT) with the same level. The natural bond orbitals (NBOs) investigation has been carried out at the B3LYP/6-311+G(d,p) approach to explain the intramolecular hyper conjugative interactions. A plausible concurrence is acquired between experimental and theoretical findings. The frontier molecular orbitals (FMOs) have been achieved by above-mentioned level of theory. Subsequently, the global reactivity parameters are calculated using the energies of FMOs. The chemical potential (mu) order: [MO-MNTDO (mu=-5.0785 eV)] < [DI-MNTDO (mu=-4.9465 eV)]. The obtained findings in context of stability as well as reactivity indicate that DI-MNTDO is more stable and less reactive as compared to MO-MNTDO.

Herein, we report the quantum chemical results based on density functional theory for the polarizability (α) and first hyperpolarizability (β) values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM 1–6 have been designed by structural tailoring of the synthesized chromophore 4,4′-(buta-1,3-diyne-1,4-diyl) dianiline (R) and the influence of the D and A moieties on α and β was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (NBO) analysis of all DFOM (R and 1–6) were explored through B3LYP level of DFT and 6-31G(d,p) basis set. The polarizability (α), first hyperpolarizability (β) values were computed using B3LYP (gas phase), CAM-B3LYP (gas phase), CAM-B3LYP (solvent DMSO) methods and 6-31G(d,p) basis set combination. UV-Visible analysis was performed at CAM-B3LYP/6-31G(d,p) level of theory. Results illustrated that much reduced energy gap in the range of 2.212–2.809 eV was observed in designed DFOM 1–6 as compared to parent molecule R (4.405 eV). Designed DFOM (except for 2 and 4) were found red shifted compared to parent molecule R. An absorption at longer wavelength was observed for 6 with 371.46 nm. NBO analysis confirmed the involvement of extended conjugation and as well as charge transfer character towards the promising NLO response and red shift of molecules under study. Overall, compound 6 displayed large <α> and βtot, computed to be 333.40 (a.u.) (B3LYP gas), 302.38 (a.u.) (CAM-B3LYP gas), 380.46 (a.u.) (CAM-B3LYP solvent) and 24708.79 (a.u.), 11841.93 (a.u.), 25053.32 (a.u.) measured from B3LYP (gas), CAM-B3LYP (gas) and CAM-B3LYP (DMSO) methods respectively. This investigation provides a theoretical framework for conversion of centrosymmetric molecules into non-centrosymmetric architectures to discover NLO candidates for modern hi-tech applications.

Three new 5-deoxyflavonoid and dihydroflavonoids 2, 3 and 4 have been isolated from the methanolic extract of Abutioln pakistanicum aerial parts, for which structures were elucidated explicitly by extensive MS- and NMR-experiments. In addition to these, 3,7,4′-trihydroxy-3′-methoxy flavonol (1) is reported for the first time from Abutioln pakistanicum. Compound 2 and 4 are p-coumaric acid esters while compounds 2–4 exhibited α-glucosidase inhibitory activity. Docking studies indicated that the ability of flavonoids 2, 3 and 4 to form multiple hydrogen bonds with catalytically important residues is decisive hence is responsible for the inhibition activity. The docking results signified the observed in-vitro activity quite well which is in accordance with previously obtained conclusion that phenol moiety and hydroxyl group are critical for the inhibition of α-glucosidase enzyme.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Two novel luminescent europium tris(β-diketonate) complexes [Eu(dbm)3·PX] and [Eu(acac)3·PX] (dbm: dibenzoylmethane, acac: acetylacetonate and PX: piroxicam) were successfully synthesized. These coordination compounds were characterized by infrared vibrational spectroscopy (IR), X-ray diffraction (XRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and luminescence spectroscopy. The thermal behavior of the complexes was investigated by thermogravimetric analysis (TG) and differential thermogravimetric analysis (DTG) techniques. The optical results have shown that these complexes present a clear intra and inter-molecular energy transfer and corroborates the sensitivity of their emission efficiency to the excitation wavelength, multiphonon non-radiative decays and temperature dependence. These new complexes may act as efficient light converting molecular devices, suggesting that they can be used for controllable photonic applications.

Biologically active triazole Schiff base ligand (L) and metal complexes [Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] are reported herein. The ligand acted as tridentate and coordinated towards metallic ions via azomethine-N, triazolic-N moiety and deprotonated-O of phenyl substituents in an octahedral manner. These compounds were characterized by physical, spectral and analytical analysis. The synthesized ligand and metal complexes were screened for antibacterial pathogens against Chromohalobacter salexigens, Chromohalobacter israelensi, Halomonas halofila and Halomonas salina, antifungal bioassay against Aspergillus niger and Aspergellus flavin, antioxidant (DPPH, phosphomolybdate) and also for enzyme inhibition [butyrylcholinesterase (BChE) and acetylcholinesterase (AChE)] studies. The results of these activities indicated the ligand to possess potential activity which significantly increased upon chelation. Moreover, vibrational bands, frontier molecular orbitals (FMOs) and natural bond analysis (NBO) of ligand (1) were carried out through density functional theory (DFT) with B3lYP/6-311++G (d,p) approach. While, UV–Vis analysis was performed by time dependent TD-DFT with B3lYP/6-311++G (d,p) method. NBO analysis revealed that investigated compound (L) contains enormous molecular stability owing to hyper conjugative interactions. Theoretical spectroscopic findings showed good agreement to experimental spectroscopic data. Global reactivity descriptors were calculated using the energies of FMOs which indicated compound (L) might be bioactive. These parameters confirmed the charge transfer phenomenon and reasonable correspondence with experimental bioactivity results.