Help Of FTIR Research Articles

Metal-free Carbon Material Derived from Lantana Camara for the Detection and Removal of Ciprofloxacin.

This work reports the preparation of a metal-free nitrogen and sulphur functionalized graphitic carbon sheets from a unique and less expensive precursor Lantana camara, which is a common hazardous weed in India. The synthesized material NS-CN-180 was successfully tested for the adsorption and removal of fluoroquinolone antibiotics ciprofloxacin. The surface morphology and elemental composition of NS-CN-180 were investigated through FESEM and XPS analyses. The SEM data reveals the graphitic sheets stacked onto each other with cavities in between them. The presence of various functional groups was identified through FT-IR spectroscopy and the degree of graphitization was calculated from XRD pattern. The probable mechanism of interaction for ciprofloxacin molecule with NS-CN-180 was also investigated with the help of FT-IR and zeta potential analyses. The fabricated material was found to be excellent for ciprofloxacin detection with a limit of detection value 16.08nM. Also, the prepared material efficiently removes the 66.2% ciprofloxacin drug in 1h. Adsorption and desorption experiments were performed to demonstrate the reusability of the material.

TiO2 / Graphitic carbon nitride Z-scheme catalyst for binary dye degradation by persulphate activation

In this work, we describe the preparation of the TiO2 (P25) / Graphitic Carbon Nitride composite and the degradation of pollutants using this composite with persulphate activation. The materials are characterized by XRD, FTIR analysis, etc. XRD analysis confirms the presence of TiO2 anatase and GCN and the characteristic functional groups of both TiO2 and GCN are determined with the help of FTIR. The degradation of crystal violet and Rhodamine B in binary mixtures over this synthesized catalyst is easier than individual catalysts separately. The degradation efficiency of crystal violet over TiO2/GCN composite is 1.5 times higher than GCN and 3 times higher than TiO2 alone and the degradation efficiency of Rhodamine B over TiO2/GCN composite is 1.1 times higher than GCN and 2.4 times higher than TiO2 alone. In flat band analysis, a Z-Scheme catalyst is formed between TiO2 and GCN. The electron transfer between the bands of TiO2 and GCN occurs because of proper band alignment between these materials.

Development of Anti-TNT@Cu-BTC MOF thin film using drop caste method for trinitrotoluene (TNT) sensing

Antibody functionalised Cu-BTC MOF thin film was prepared using drop-casting method on indium tin oxide (ITO) coated glass substrate for trinitrotoluene (TNT) sensing under certain experimental conditions. Initially, APTES functionalization on ITO substrate using EDC-NHS chemistry was carried out, after which biofunctionalization of Anti-TNT on Cu-BTC MOF (1,3,5-tricarboxylic acid as an organic linker and copper ions as metal) thin film was carried out. Each step of sensor fabrication was characterised by the X-ray diffraction, microscopic and spectroscopic techniques. The interaction of one layer with another is confirmed with the help of FTIR and EDX. ITO substrate modification increases resistance at each stage from 1.29 to 3.3 KΩ. This modified substrate used as a working electrode during the sensing experiment. Afterward, response cum detection of 2,4,6-trinitrotoluene (TNT) in the 0.1 ppm to 0.6 ppm range has been noted by impedance method using three electrode systems of an electrochemical workstation. Host-guest interaction cum mechanism between TNT antibody functionalised APTES@Cu-BTC and TNT analyte has been observed which origins change in their resistance/impedance. The variation in resistance is directly proportional to the concentrations, exhibiting a strong linear relationship with 0.9702 value for R2. We find out that the presence of TNT antibody increases the specificity of TNT sensing and minimizes cross-reactivity with unknown/other interfering compounds. The concentration–response graph shows a 0.04 ppm limit of detection at room temperature.

Solvent effects on spectroscopic, electronic, and topological analyses, Hirshfeld surface, ADME, and molecular docking studies on antiviral pyridine carboxamide derivatives

A theoretical study of three pyridine carboxamide derivatives in conjunction with the Density Functional Theory (DFT) approach at the 6-311+G(d,p) basis set is presented along with X-ray results. The pyridine carboxamide derivatives were analyzed with the help of FT-IR, UV–Vis, 1H and 13C NMR investigation. The spectral characterizations were made by vibrational energy distribution analysis (VEDA4), which helps to assign vibrational frequencies to specific molecular vibrations. A comparative analysis of computed 1H and 13C NMR chemical shift values with experimental chemical shifts for the pyridine carboxamide compounds by applying the gauge-including atomic orbitals method in chloroform and acetone solvents was carried out. UV–Vis spectroscopy and electronic transitions were conducted on both chloroform and acetone solvents through the assistance of the TD-DFT methodology. Hirshfeld Surface analysis was employed to analyze the intermolecular hydrogen bonds of the type N-H⋯N to the crystal packing. The chemical properties of frontier molecular orbital and global reactivity descriptors were analyzed for the different solvents such as chloroform and acetone. The Fukui functions were used to identify reactive sites in a molecule, including those susceptible to nucleophilic and electrophilic outbreaks. The weak interactions were analyzed using reduced density gradient (RDG) analysis, a computational method used to study noncovalent interactions, including hydrogen bonding. The Absorption, Distribution, Metabolism, and Excretion (ADME) attributes of the studied compounds have been evaluated for drug discovery initiatives. Molecular docking studies with antiviral SARS-CoV-2 Mpro and Omicron variant containing the Q493R mutation proteins of three pyridine carboxamide derivatives (L3–L5) have been performed, and L5 has maximum binding energy values of −7.13 kcal/mol for 6LU7.

Surface functionalized graphene oxide integrated 9,9-diethyl-9H-fluoren-2-amine monohybrid nanostructure: Synthesis, physicochemical, thermal and theoretical approach towards optoelectronics

The fields of energy materials, water purification, environmental protection, catalysis and biomedical technology are greatly promoted by the usage of graphene oxide (GO) and its functionalized derivatives. Among them, the application of functionalized GO in lightning has recently drawn growing attention towards optoelectronics. In the current study, designed and synthesized a 9,9-diethyl-9H-fluoren-2-amine (FA) functionalized with GO by using CDI catalyst results, FA modified graphene oxide (FA-GO) monohybrid. The structural characterization was made with the help of FTIR and Raman spectroscopy; and explored their thermal decomposition temperature (>150 °C). Further, the optical characteristics of UV–visible and photoluminescence (PL) indicate the absorption and emission of FA-GO are ∼314 nm and ∼420 nm, respectively. The calculated CIE color coordinates found to be better in thin film at deep blue emission, are x = 0.158, y = 0.023 (0.1 % PMMA matrix). The FA-GO monohybrid exhibits a striking improvement in PL caused by surface passivation and excited-state intramolecular proton transfer. In addition, density functional theory calculations are used to analyse the stability of the designed structure and its interlayer separation. The results of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels are −6.357 eV and −2.286 eV respectively with the energy gap ΔE = 4.071 eV. In addition, the FMOs excel in evaluating various chemical reactivity descriptors such as electronegativity (χ = 4.3215), global hardness (η = 2.0355), softness (δ = 0.4913) and electrophilicity (ω = 4.5874). Furthermore, a high dipole moment value of 9.133 Debye of FA-GO ensures a strong intramolecular interaction. These evolutions help to improve the optical properties based on amine-functionalized GO. The outcomes, directing an approach to the development of graphene-based materials for blue lightning applications.

Tracing the road of elephant ivory at the end of Late Antiquity – Archaeometric analysis of ivory artefacts from the 6th–7th-century Carpathian Basin

AbstractElephant ivory, a prestigious and valuable raw material in the post-Roman West and Byzantium between the 5th and 7th centuries AD, may originate from various sources. While both written and art historical evidence suggests that in the case of early medieval artefacts, African provenance is more likely than Asian, no data at hand is conclusive. The present paper investigates, with the help of FTIR and Raman spectroscopy, carbon and nitrogen concentration and nitrogen isotope (δ15N) analyses, the material resources of elephant ivory artefacts discovered in 6th- and 7th-century AD archaeological context in the Carpathian Basin to contribute to our understanding of late antique long-distance trade networks and economic relations.

Supramolecular Assemblies of 3/4-Chlorobenzoic Acid and Amino-Chloropyridine Derivatives: Synthesis, X-ray Diffraction, DFT Calculations, and Biological Screening

Organic acids (3-chlorobenzoic acid and 4-chlorobenzoic acid) were treated with 4-amino-2-chloropyridine and 2-amino-4-chloropyridine as coformers for cocrystallization. Acid/base pairs afforded a cocrystal (3-chlorobenzoic acid and 4-amino-2-chloropyridine, compound 1) and molecular salts (2-amino-4-chloropyridinium 3-chlorobenzoate, 2; 2-amino-4-chloropyridinium 4-chlorobenzoate, 3). The products were characterized with the help of FT-IR, UV/visible spectroscopy, PXRD, and SC-XRD. The position of the Cl-substituent on the phenyl ring was explored with respect to proton transfer between acid/base pairs, and its role in supramolecular chemistry is discussed in detail. The existence of supramolecular assemblies was further reproduced using DFT calculations. Further, frontier molecular orbital (FMO), molecular electrostatic potential (MEP), and noncovalent interaction index (NCI) analyses were performed to gain insight into the electronic properties and nature of noncovalent interactions. The prepared compounds were examined for their biological activities against selected Gram-positive and Gram-negative bacterial strains and were also tested as antioxidant agents (DPPH free radical scavenging). Structural parameters determined experimentally and theoretically are within the expected range, and the biological activities of the resultant compounds are moderate.

A ՙՙTurn-Off" Fluorescent Sensor for Selective Hg (II)based on Phenothiazine derivative.

Given how crucial it is to preserve a human-safe and sustainable environment, rapid discovery of possibly lethal heavy metals like Hg (II) has drawn a lot of attention in recent years. As a fluorescence "On-Off" sensor for the Hg2+ ion, a novel sensor known as (E)-2-((10-Octyl-10H-phenothiazin-3-yl)methylene)hydrazine-1-carbothioamide) (PTZHC) was synthesized. Coordination alters the organic molecules' electron densities, quenching the fluorescence's intensity. With the help of FT-IR and 1 H-NMR spectrum studies, the PTZHC was completely described. The Hg2+ ion was successfully detected using the PTZHC sensor even when there were other metal ions present. The limit of the detection was estimated to be 2.5 × 10-8 M and the Job's plot examination implied that PTZHC was bound to Hg2+ with a simple 1:1 stoichiometry in the suspension of CH3 CN/H2 O (9:1, v/v). To further cast light on the bridged impact on geometric and optoelectronic characteristics, time-dependent TD-DFT at the B3LYP/6-31G(d) level and density functional theory (DFT) were both examined.

Ambient-cured cardanol-derived polyurea coatings for anti-corrosive and anti-bacterial applications

Present work obviates the demand for petroleum products from the coating industry. The current study highlights the potential of bio-based precursor i.e., cardanol for synthesizing solventless coating systems for corrosion inhibition. Initially, prepolymer resin was synthesized from cardanol and was later reacted with toluene diisocyanate (TDI) in different wt% (10, 15, 20, and 25) to obtain an ambient cured polyurea (ACPUrea) resin. The structure of ACPUrea resin was confirmed with the help of FTIR and NMR spectral techniques. The impact of TDI percentage on the coating performance was evaluated in terms of curing behavior, standard phyisco-mechanical characteristics, thermal stability, and chemical resistance as well as wetting behavior. It reveals ACPUrea3 coatings performed better than their other counterparts and 20 wt% TDI is the optimal amount required to fabricate mechanically durable, thermally resistant (>250 °C), hydrophobic (contact angle: 138o), and chemically stable coatings. X-ray diffraction and field emission scanning electron microscopy techniques confirmed the amorphous nature and rough morphology of ACPUrea coating. The bactericidal activities of ACPUrea coatings were also evaluated by standard methods against various gram-positive and gram-negative bacteria, no bacterial growth was observed on and underneath these coatings. Electrochemical impedance spectroscopy suggested outstanding corrosion inhibition efficacy (82 %) of ACPUrea3 coating in harsh corrosive environments. Furthermore, the impedance value observed from the Nyquist plot was found to be steady throughout 15 days of immersion. The overall study emphasizes the utilization of cardanol for synthesizing polyurea coatings with higher thermal stability, excellent corrosion resistance, and strong bactericidal properties.

Synthesis of a Novel Cationic Dye to Impart Mosquito-Repellent and UV Protection to an Acrylic Fabric.

The growing demand for innovative routes to develop functional textiles initiated the necessity of new efficient functional molecules. Dyes can provide durable functional protection to textiles due to their ability to generate strong dye-fiber interaction. New dyes to improve a dyed substrate's quality and aesthetic appearance are in huge demand. This research aims to prepare a mosquito-repellent and UV-protective acrylic fabric using a novel cationic (basic) dye. The cationic dye was synthesized and thoroughly characterized with the help of FTIR, 1H NMR, 13C NMR, and CHN analysis. The dye was further used for the dyeing of the acrylic fabric by using an infrared dyeing machine. To analyze the suitability of dyed fabrics for daily use, washing, rubbing, and light fastness of dyed fabrics were determined. The amount of dye (%) taken up by the acrylic fabric (exhaustion %) was determined, and more than 72% of exhaustion was obtained. The fixation (%) of the dye on acrylic fabrics was also quantified, and more than 80% fixation was obtained. The coloration properties of the dyed fabrics (L*, a*, b*, and K/S) were examined. The dyed fabrics showed a K/S of more than 3. The mosquito-repellent action provided by the dyed fabrics was also analyzed, and 100% repellency was obtained. The dyed fabrics provided an excellent UV-protective property. The multifunctional properties of dyed fabrics were retained significantly even after laundering treatments. The dyed fabrics were characterized using X-ray diffraction and thermogravimetric analysis. A reduction in crystalline peak intensity after dyeing was obtained. The dyed and undyed fabrics were also tested for their tensile strength.

Construction of the novel PMA@Bi-MOF catalyst for effective fatty acid esterification

A novel Bi-based metal-organic framework impregnated phosphomolybdic acid (PMA@Bi-MOF) catalyst has been fabricated via a simple hydrothermal procedure, and successfully applied in the preparation of biodiesel using oleic acid (OA) as the raw material. The PMA@Bi-MOF composites were exhaustively characterized with the help of FTIR, XRD, TPD-NH3, SEM-EDX, N2-physisorption, TGA, and XPS analyses. Experimental findings showed that the PMA@Bi-BTC exhibited a higher activity than that of PMA@Bi-BDC and Bi-BTC, attributed to its textural property, the presence of more acid sites with higher strength, and synergistic catalytic effects between PMA and Bi-BTC. The optimum conditions for esterification of OA, with a conversion of up to 92.5%, were found to be a molar ratio of methanol to OA of 20:1 and 0.15g PMA@Bi-BTC catalyst at 160 °C in 3 h. Meanwhile, reused studies indicated that the OA conversion reached more than 80% after seven reaction cycles. Furthermore, the activation energy of esterification catalyzed by PMA@Bi-BTC was also calculated as 54.8 kJ/mol. It is expected that our study provides an efficient route to biofuel production involving polyoxometalates/MOF synergistic catalysts.

Novel synthetic methodology of Diclofenac derivatives and its spectrochemical studies

To design the novel synthetic scheme, structural modification, characterization, and pharmacological evaluation of new derivatives of Diclofenac drugs is the main aim of the current research work. We describe the utility of novel reagents and green synthetic methodology to formulate the derivatives to enhance its biological action without undesirable effects. Diclofenac sodium is the phenylacetic acid salt and categorized under nonsteroidal anti-inflammatory drug (NSAID) with pain-relieving, antipyretic, and anti-inflammatory activity, but it has limits and adverse effects as gastrointestinal irritation, small intestine damage, nausea, platelet dysfunction and vertigo. Diclofenac amide derivatives are prepared with Sulphanilic acid and Naphthylamine by the following methods such as reflux and microwave irradiation method. Structural modification is carried out to build up the desired properties. The new synthesized derivatives were structurally characterized with the help of FT-IR, UV–Visible spectroscopy, and MS spectrometry techniques. Further we propose the pharmacological evaluation of Diclofenac derivatives will be carried out by in-vivo and invitro methods.

Multivariable modeling, optimization and experimental study of Cr(VI) removal from aqueous solution using peanut shell biochar

Peanut shell biomass was selected and utilized to produce biochar through pyrolysis under N2 atmosphere at 923 K. After studying various effects of experimental parameters and by statistical modeling and optimization by RSM using Box-Benken design, optimized conditions of pH 2.0 ± 0.1, temperature 303 K, and adsorbent dose used of 2.5 g L−1 were obtained giving almost 99.99% removal for Cr(VI) from the solution. FESEM, FTIR, XRD, XPS, EDX, elemental mapping, and pHzpc were used for the evaluation of the surface characteristics of peanut shell biochar (PSB). Studies revealed C–O, C–H, CO, and O–H functional groups’ presence with the help of FTIR, majorly in control of adsorption mechanism and the EDX confirmed the presence of Cr(VI) onto peanut shell biochar (PSB). Further adsorption mechanism for Cr(VI) adsorption followed the pseudo-second-order rate with adsorption capacity of 29.38 mg g−1 given by the Langmuir isotherm. The thermodynamic study confirmed the exothermic and spontaneous nature of the process for Cr(VI) adsorption onto PSB. The adsorption mechanism showed electrostatic attraction, reduction, and complexation mainly responsible for Cr(VI) adsorption by PSB. Thus, PSB effectively removes Cr(VI) is confirmed by the present study.

Levofloxacin Cocrystal/Salt with Phthalimide and Caffeic Acid as Promising Solid-State Approach to Improve Antimicrobial Efficiency.

To overcome the issue of multidrug resistant (MDR) microbes, the exploration of ways to improve the antimicrobial efficiency of existing antibiotics is one of the promising approaches. In search of synthons with higher efficiency, in current investigations, cocrystal and amorphous salt of levofloxacin hemihydrate (LEV) were developed with phthalimide (PTH) and caffeic acid (CFA). New materials were characterized with the help of FT-IR, Raman spectroscopy, powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Shifting, attenuation, appearance/disappearance and broadening of bands were observed in the FT-IR and Raman spectra of the materials as evidence of the required product. The PXRD diffraction pattern observed for LEV-PTH indicated cocrystal while halo diffractogram of LEV-CFA revealed amorphous nature. DSC/TG analysis confirmed the hydrated nature of the cocrystal/salt. The dissolution rate and antimicrobial activity against selected strains, K. pneumonia, E. coli and S. typhi of parent drug and the new material were compared. The zone of inhibition (ZI) observed for 5 µg LEV-PTH was 30.4 + 0.36 (K. pneumonia), 26.33 + 0.35 (E. coli) and 30.03 + 0.25 mm (S. typhi) while LEV-CFA salt (5 µg) against the same strains inhibited 33.96 ± 0.25, 31.66 ± 0.35 and 27.93 ± 0.40 mm, respectively. These novel formulations enhance the dissolution rate as well as antibacterial efficiency and are expected to be potent against MDR bacterial strains.

Swift heavy ions modification with polymer composites: A Review

In this review paper the focus is to summarize the study of variation in optical, electrical, structural and morphology properties of swift heavy ions of polymer composite. Polyaniline is mainly used in the electrical and electrochemical properties. The synthesis techniques such as chemical oxidative method, electrochemical method, sol-gel method, doping method and many other techniques were used to prepare polyaniline composites. The variation in optical properties can be analysed with the help of UV-Vis and photoluminescence spectroscopy. The structural and morphology can be analysed with the help of FTIR and SEM (scanning electron microscope). The crystal structure, lattice constant and d-spacing can be analysed with the help of XRD.

Solubility Enhancement of Poorly Water Soluble Drug by Using β Cyclodextrin

Aceclofenac complex is prepared by kneading method of inclusion complexation. The aim of present work is to improve the solubility and dissolution properties of a poorly water soluble drug aceclofenac, by inclusion complexation technique. Two components namely β cyclodextrin and span 60 were used in this study, β CD is used as complexing agent and span 60 as surfactant which helps in increasing solubility and dissolution. The prepared Aceclofenac complex is evaluated in terms of compatibility, solubility, dissolution behavior with the help of FTIR, DSC, In vitro dissolution studies. The complexation parameter of β CD had an impact on the solubility of drug. The solubility of complexes was progressively improved when compared to pure Aceclofenac drug in water. The prepared Aceclofenac complexes were subjected to dissolution study. At the end of 60 min of dissolution study 22.32±0.42 of pure drug was dissolved. The prepared complexes showed 85.35±0.71 at 60 min. The percent of drug dissolved increased for the complexes prepared with high concentration of β CD. The study showed that complexing property of β CD and surfactant action of span 60 has its influence on both solubility and dissolution of the prepared inclusion complexes. MDT and % DE was evaluated for the all the prepared complexes. Aceclofenac complexes prepared with high concentration of β CD showed lower MDT and higher % DE compared to pure Aceclofenac. The pure and complexed Aceclofenac were characterized by DSC studies. DSC studies showed that there was no appreciable change in the melting endotherm of prepared complexes compared to that of pure drug. The drug release from the above follows Korsemeyer-Peppas model and release mechanism was Non- Fickinian.
 Keywords: Aceclofenac, inclusion complex, kneading method, complexing agent, solubility, dissolution.

Theoretical and experimental insights about the adsorption of uranyl ion on a new designed Vermiculite-Polymer composite

A new Polyacrylamide (PAA)-Vermiculite (V) composite was synthesized and characterized with the help of FTIR, SEM, and PZC analyses. The effects of ion concentration, pH and ionic strength parameters to adsorption process were investigated in detail. The obtained data were analyzed and discussed in the light of the Langmuir, Freundlich and Dubinin-Radushkevich (DR) models. It was shown that the adsorption of UO22+ increased with the increasing of the pH while the increasing or decreasing of the ionic strength did not lead to significant changes in adsorption process. The adsorption of uranyl ion on new designed material followed an endothermic and spontaneous process with increased disorderliness at adsorbate/adsorbent interface. It was noticed that the adsorption process exhibits a pseudo-second-order kinetics. The interaction mechanism regarding to the interaction between uranyl ion and new designed Polyacrylamide (PAA)-Vermiculite (V) composite was highlighted in the light of Density Functional Theory (DFT) calculations. Both theoretical and experimental analyses made proved that the designed new material with a adsorption capacity of 0.375 mol kg−1 is a potential adsorbent for effective removal of uranyl ions from solutions.

Experimental study on the properties improvement of hybrid graphene oxide fiber-reinforced composite concrete

Graphene oxide can have a massive influence on industries related to concrete and construction in the coming years. Due to the oxygenated capabilities connected to the aromatic structure, it has an improved ability to disperse in mixes in comparison to the other graphene-based materials. Very few researchers have given their idea about the influence of graphene oxide plus fibers on the durability and mechanical behavior of cement-based composites. Five different mixes were developed with utilization of graphene oxide (0%, 0.03%, 0.06%, 0.09% and 0.12% by cement weight) and 2% of steel fibers was added by binder weight. Experimental tests were performed related to mechanical and water permeation characteristics. The concrete mix with 0.12% of graphene oxide has displayed a significant result in terms of mechanical properties and other durability testing in contrast to the other sample mixtures. The permeability and sorptivity of the fiber-strengthened concrete samples in the utilization of graphene oxide were noted to have decreased with increment of graphene oxide content in the mixes in comparison to the reference sample. The synthesized graphene oxide was structurally categorized with the help of FT-IR, EDX, and XRD tests. Microstructural behavior was assessed with the help of XRD spectra on sample cured at 90 days, and the concrete quality was assessed with an ultrasonic pulse velocity test. The study showed that M5 mix (0.12% GO and 2% steel fibers) enhanced compressive and split tensile strength up to 56% and 37%, M5 mix also showed highest average velocity for UPV test and lower values for sorptivity test which indicates improved mechanical properties, durability and reduced porosity. Thus, concrete with GO and steel fibers can be confidently used in building application as sustainable and economic construction material.

Investigation of the adsorptive removal of methylene blue using modified nanocellulose

In this study, Ethylenediamine tetraacetic acid (EDTA) embedded nanocellulose (NCED) has been used to study the adsorptive removal of methylene blue (MB) from simulated wastewater. The morphological characterizations have been checked with FESEM, FETEM, AFM, and BET pore analysis, while the fingerprinting of the material has been analyzed with the help of FTIR, Raman spectroscopy, EDS, XRD and TGA. For the experimental designing involving four parameters that affect the removal efficiency of MB, the layout has been prepared with the help of Central Composite Design (CCD). For the correlation among the parameters and their subsequent impact on the removal percentage, response surface methodology (RSM) has been employed. Maximum removal percentage of MB using NCED was found out to be 91.14%. The adsorption process was found to be good fit with the Langmuir isotherm and Elovich kinetics model. From the thermodynamics study, the spontaneity and the endothermic nature of the process was confirmed. With the help of all the obtained data and the associated removal efficiency, NCED could play a role of cost-effective and eco-friendly alternative to the expensive methods of toxic dye removal from wastewater.

Synthesis, characterization, SC-XRD, HSA and DFT study of a novel copper(I) iodide complex with 2-(thiophen-2-yl)-4,5-dihydro-1H-imidazole ligand: An experimental and theoretical approach

The reaction of 2-cyanothiophene with ethylenediamine under the irradiation of ultrasound waves produces a new imidazole ligand (L). The reaction of this ligand with copper(I) iodide in THF led to the CuI(L)2 complex. The structures of the synthesized compounds were studied with the help of FT-IR, 1H NMR, and combustion analysis techniques. The crystal structure of the copper(I) complex was determined by the single crystal X-ray diffraction technique, which revealed that the coordination geometry is square pyramidal and crystal packing is stabilized with the help of strong and weak non-covalent interactions. To further investigate the intermolecular interactions, Hirshfeld surface analysis (HSA) was carried out. The DFT parameters calculated with the use of the B3LYP/Def2-TZVP level of theory showed that the calculated outputs comply with the experimental results.