UV-vis Absorption Studies Research Articles

Green synthesis of Ni doped ZnO nanoparticles using dandelion leaf extract and its solar cell applications

In designing sub-100nm nanoparticles (NPs), the “green synthesis” method has drawn considerable interest in recent years due to its sustainable, reliable, and eco-friendly in nature. The green synthesis method successfully eradicates the harmful and/or toxic effects usually associated with wet chemical methods. Different concentrations of Ni2+ ion doped ZnO NPs were synthesized by using dandelion leaf, an eco-friendly and green synthesis method at ∼70 °C for 0.5 h and annealed the NPs at 600 °C for 3 h to grow the crystalline nature of the NPs. The Ni2+ ion doped ZnO NPs were surface modified to enhance the dispersion ability of the NPs in aqueous solvents. NPs with surface modifications are readily dispersed in water and further surface functionalization can be performed. NPs are characterized by XRD, SEM, EDX, FTIR, and UV–Vis. XRD confirms the high crystallinity and Ni2+ ion saturation limit ∼5% in ZnO NPs with hexagonal-Wurtzite phase structure. Shifting of diffraction angle to higher angles clearly shows successful incorporation of Ni2+ ions in ZnO host. SEM images of the ZnO nanoparticles confirm the NPs are mostly spherical and sub-100nm in size. EDX results confirm the elemental composition and purity of the NPs, and no impurity peaks were detected. FTIR confirms the band at 410 cm−1 is assigned to asymmetric stretching of the Zn–O tetrahedron. A slight shift in this peak ∼10–20 cm−1 is observed by Ni2+ ion incorporation. Also, surface modified NPs show further surface vibrations, which supports high dispersibility of the NPs. The UV–Vis absorption study confirms the decrease in bandgap of NPs from 3.1 to 2.54 eV. In addition, Ni2+ doped ZnO NPs incorporated in PVA thin films and coated on polycrystalline silicon solar cells sustain strong UV–Vis absorption, supporting their use as for the enhancement of light harvesting efficiency.

Stoke shifted photoluminescence in Guanidinium lead halides for light emitting applications

1D, 2D behaving systems of Guanidinium lead halides (Gu2PbX4, X = Br−,I−) were synthesized by simple solution technique. The structural and vibrational properties of the compounds are studied using powder X-ray diffraction, Raman spectroscopy and Fourier transform infrared spectroscopy. Uv–Visible absorption studies revealed redshift of absorption edge on substituting bromide with iodide in Gu2PbX4. Photoluminescence (PL), PL excitation, Time resolved PL analysis indicates free exciton emission at 518 nm in Gu2PbI4 and self trapped exciton emission at 517 nm in Gu2PbBr4. The mechanism underlying this emission provides fruitful insights in realizing efficient phosphors for solid state lighting applications.

SYNTHESIS, STRUCTURAL, OPTICAL, MAGNETIC AND PHOTOCATALYTIC ACTIVITY OF NICKEL DOPED ZnO NANOPARTICLES

In the current research, we have synthesized Ni doped zinc oxide nanoparticles by solvothermal method at four different ratios (X = 2%, 4%, 6% and 8%). The samples were characterized for structural analysis by X-ray diffraction, morphological analysis by Field Emission Scanning Electron Microscope, elemental composition by Energy Dispersive Spectral Analysis, optical properties by UV Visible absorption studies, photoluminescence studies, Fourier Transform Infrared Analysis, Magnetic properties by Vibrating Sample Magnetometer of (x=2%). As a application of this work all the samples were subjected to test for the degradation of Rhodamine 6G dye under visible light and exhibited a better photocatalytic activity.

Betaine-based deep eutectic solvents mediated synthesis of zinc oxide nanoparticles at low temperature

Deep eutectic solvents (DES) are gaining popularity as a potential substitute for ionic liquids because of their lower cost and biodegradability. Betaine and phenol with melting points ∼300 °C and ∼43 °C, respectively, combine with a molar ratio of 1:2 to form a liquid at room temperature with a eutectic melting point of ∼20 °C. ZnO nanoparticles (NPs) were synthesized by using an eco-friendly and green synthesis method utilizing betaine-based DES at low temperature ∼80 °C for 2 h. X-ray diffraction analysis confirms the highly crystalline and single-phase formation of ZnO NPs with hexagonal-Wurtzite phase structure. The surface morphology of the ZnO NPs confirmed using scanning electron microscopic images revealing the mostly spherical in shape and some n-pointed stars and transmission electron microscopy images confirms that NPs are sub-100 nm in range. Also, energy dispersive X-ray results confirm the elemental composition of Zn K (∼8.6 keV) and O K (0.52 keV) to be ∼88.5 ± 1.7% and 11.5 ± 1.3%, respectively. Fourier transform infrared spectroscopy confirms the bands at 565 and 410 cm−1 is assigned to asymmetric stretching and bending vibrations of the Zn–O tetrahedron. Thermogravimetric analysis verified the thermal stability with phase purity, resulting in the formation of the single-phase crystalline ZnO NPs. UV–Vis absorption study confirms the bandgap of ∼3.1 eV. The high stability and dispersion of NPs in water confirms the interaction of DES molecules on the surface of the NPs with water. ZnO NPs incorporated in PVA thin films show strong UV–Vis absorption confirming use of these transparent thin films for UV-shielding applications. As far as we know, this study is unique, green, eco-friendly and cost-effective in that the authors were able to synthesize ZnO NPs from betaine-based DES.

A Comprehensive Investigation of Interactions between Antipsychotic Drug Quetiapine and Human Serum Albumin Using Multi-Spectroscopic, Biochemical, and Molecular Modeling Approaches.

Quetiapine (QTP) is a short-acting atypical antipsychotic drug that treats schizophrenia or manic episodes of bipolar disorder. Human serum albumin (HSA) is an essential transport protein that transports hormones and various other ligands to their intended site of action. The interactions of QTP with HSA and their binding mechanism in the HSA-QTP system was studied using spectroscopic and molecular docking techniques. The UV-Vis absorption study shows hyperchromicity in the spectra of HSA on the addition of QTP, suggesting the complex formation and interactions between QTP and HSA. The results of intrinsic fluorescence indicate that QTP quenched the fluorescence of HSA and confirmed the complex formation between HSA and QTP, and this quenching mechanism was a static one. Thermodynamic analysis of the HSA-QTP system confirms the involvement of hydrophobic forces, and this complex formation is spontaneous. The competitive displacement and molecular docking experiments demonstrated that QTP is preferentially bound to HSA subdomain IB. Furthermore, the CD experiment results showed conformational changes in the HSA-QTP system. Besides this, the addition of QTP does not affect the esterase-like activity of HSA. This study will help further understand the credible mechanism of transport and delivery of QTP via HSA and design new QTP-based derivatives with greater efficacy.

Synthesis, Structural and Spectroscopic analysis, Thermodynamic and Micro hardness testing of a Chalcone molecule: (2E)-3-(3, 4 Dimethoxy Phenyl)-1-(1-Hydroxy-2 Napthyl)Prop-2-en-1-one

A novel chalcone derivative, (2E)-3-(3, 4 dimethoxy phenyl)-1-(1-hydroxy-2 naphthyl)prop-2-en-1-one (DHNP), C21H18O4, has been synthesized from the mixture of 4-hydroxy acetophenone (0.05mol) and 4-hydroxy-3-ethoxybenzaldehyde (0.05mol) by Claisen-Schmidt reaction mechanism. The structural features of the grown crystal were elucidated by single X-ray diffraction (XRD) studies which confirm the title compound, belongs to the monoclinic system with the P21/n space group. Functional groups, the number of unique proton and carbon environments were identified using FT-IR, 1H, and 13C NMR spectral investigation. The optical behavior of the crystal was analyzed by UV-Vis absorption studies, and the value of the optical band gap energy (𝐸𝑔) of the crystal is found to be 3.386eV. The Photoluminescence (PL) spectrum of the compound indicates the green to yellow light emission in the visible region. By employing thermogravimetric analysis (TGA), the thermal stability of crystal and the dehydration and decomposition nature were found. The Coats and Redfern relation was applied to evaluate the kinetic and thermodynamic parameters. Mechanical properties such as the Hardness (HV), Meyer's index (n), Newtonian resistance pressure (W), load independent constant (b), and elastic stiffness constant (Cij) were calculated by performing a Vickers hardness test on the compound and found to exhibits an excellent mechanical power.

Solvent-driven thiol protected luminescent cobalt nanoclusters

The choice of solvent in the wet chemical synthesis of metal nanoclusters plays a critical role in engineering the cluster size, stoichiometry composition, geometric configurations and activity via regulating the adsorption of thiol staple motifs over the core of these nanoclusters. Herein, we report a facile synthesis of thiophenol(TP) stabilized cobalt nanoclusters (CoNCs) in a DMSO medium by chemical reduction method. The significant impact of solvents over CoNCs was explored by altering the chemical environment of NCs with definite volume fractions of polar protic (Chloroform, Acetic acid) and aprotic (DMSO, Acetone) solvents. The tunable H-bonding ability of polar protic solvents with varying dipole moments induces changes in the physicochemical properties of CoNCs. On the other hand, the use of polar aprotic solvents influences the Co(II)-SR staple motifs to aggregate over CoNCs. The stability of CoNCs with aprotic solvent i.e., acetone was accompanied with etching, gives rise to the changes in the molecular composition leading to structure-property changes. The insights on solvent-dependent properties might be from the synergetic factors of hydrogen bonding and hydrophobic interactions between thiol and solvent molecules. The solvent-derived structure-property changes were confirmed using TEM, UV–visible absorption studies, XRD, FT-IR, Raman, MALDI-MS analysis, photoluminescence and lifetime decay studies. The PL emission peak of CoNCs in DMSO observed at 440 nm (blue emission) is red-shifted to 555 nm with greenish-yellow emission, while changing the environment with less polar aprotic acetone as a solvent. In the polar protic solvent environment, the crucial role of H-bonding interactions promotes the emission peak at 562 nm by activating a new emissive state along with 440 nm emission. The cytotoxicity examination of these CoNCs compounds on MCF-7 cells has indicated their biocompatibility and non-toxic property as an alternative agent for bioimaging and biolabeling for research aspects in in-vitro studies. This work addresses the impact of different polar solvent environments and their substantial dependency on the structure-property correlation of aromatic thiol stabilized cobalt nanoclusters and their applicability for cell imaging in biomedical research.

Effect of the Concentration of Copper on the Properties of Copper Sulfide Nanostructure

Nanoparticles of copper sulfide have been prepared by simple reaction between using copper nitrate with different concentrations ratio 0.1, 0.3, and 0.5 mM, thiourea by a simple chemical route. The prepared Nano powders have been deposited onto glass substrates by casting method at 60°C. The structure of the product Nano- films has been studied by x-ray diffraction, where the patterns showed that all the samples have a hexagonal structure of covellite copper sulfide with the average crystalline sizes 14.07- 16.51 nm. The morphology has been examined by atomic force microscopy, and field emission scan electron microscopy. The AFM images showed particles with almost spherical and rod shapes with average diameter sizes of 49.11- 90.64 nm. From the UV-Vis absorption studies, it has been noted that the increased absorption edge for all thin films leads to decreases in the energy gap of 3.5 to 3.0 eV for 1mM and 5mM respectively.

Lewis Pair-Functionalized Pt(II) Complexes with Tunable Emission Color and Triplet-State Properties.

Two emissive Pt(II) complexes containing dynamic "flexible" Lewis pair (FlexLP) ligands are reported. The FlexLP ligand encompasses a diphenylphosphine oxide Lewis base and a dimesitylborane Lewis acid attached to a bithiophene scaffold, which can switch between an open unbound Lewis pair and a bound P-O-B Lewis adduct depending on the hydrogen bond-donating (HBD) strength of the solvent. [Pt(FlexLP)2] contains two FlexLP ligands, and [Pt(FlexLP)(Py)] contains one FlexLP ligand and one pyrene ligand. UV-vis absorption and fluorescence studies demonstrate that the FlexLP ligands switch between the open Lewis pair and the closed Lewis adduct in MeOH, a strong HBD solvent, and acetone, a weak HBD solvent, respectively, and exhibit tunable emission color depending on the acetone/MeOH solvent ratio. Transient absorption spectroscopy reveals a large difference in the triplet-state lifetime depending on the conformation of the FlexLP ligands for both complexes. In the closed form, the triplet-state lifetimes of the two complexes are over an order of magnitude longer compared to that of the complexes in the open conformation. Calculations of optimized geometries suggest that this difference in triplet-state lifetime is due to a difference in the thiophene-thiophene torsion angle between the two conformations.

Binding studies of dopamine HCl drug with the mixed {sodium bis(2-ethylhexyl) sulfosuccinate + sodium dodecylsulfate} micelles: Physicochemical, spectroscopic, calorimetric and computational approach

Taking into consideration the importance of dopamine HCl as neurotransmitter in controlling central nervous system activities, the studies of binding interactions of dopamine HCl drug with micellar system (imitator of biomembranes) have been conducted by utilizing experimental as well as computational techniques. The systematic knowledge of physicochemical, spectroscopic and calorimetric properties is helpful to understand the physiological actions of biologically active additives in the living organisms. Therefore, mixed aggregation behavior of sodium bis(2-ethylhexyl) sulfosuccinate, AOT and sodium dodecylsulfate, SDS has been explored at diverse mole fractions of AOT, αAOT = 0.25, 0.39 and 0.50 in (1, 2 and 3) × 10−3 mol kg−1 dopamine HCl(aq) solutions by employing different techniques. From conductivity studies, the thermodynamic parameters (∆G°m, ∆H°m and ∆S°m), the molecular interaction parameter (βint) and the excess Gibbs free energy of micellization (∆Gmex) were ascertained at T = (298.15, 308.15, and 318.15) K. Isentropic compressibility (κs), partial specific volume (φv) and partial specific isentropic compressibility (φκ) parameters were computed from the density and sound velocity studies. Binding constant (Kb) and standard Gibbs free energy of binding (∆Gbο) have been evaluated from UV–visible absorption studies for dopamine HCl(aq) solutions at all the studied mole fractions of surfactant mixtures. Through dynamic light scattering (DLS) measurements, the hydrodynamic diameters (Dh) of mixed micellar aggregates have been acquired. Isothermal titration calorimetric (ITC) studies were executed to obtain the values of partitioning constant / binding constant (K), standard molar enthalpy of binding (ΔrHᴼ), standard molar entropy of binding (ΔrSᴼ), and stoichiometry of partitioning / binding (n) of drug with micellar system. Through density functional theory (DFT) calculations, the band gap between HOMO and LUMO for the dopamine-HCl bound mixed micelle system, and interactive features have been obtained. Aforementioned studies favor the supremacy of hydrophilic-hydrophilic / ionic and electrostatic interactions causing the binding among the hydrophilic / ionic groups of dopamine HCl (−OH, H+, Cl−), AOT (–SO3−, –OCO, Na+), and SDS (–OSO3−, Na+).

Light-Powered Dissipative Assembly of Diazocine Coordination Cages

Stimuli-responsive coordination cages allow reversible control over guest binding and release, relevant for adaptive receptors, carriers, catalysts, and complex systems. Light serves as an advantageous stimulus, as it can be applied with precise spatial and temporal resolution without producing chemical waste products. We report the first Pd-mediated coordination cage based on ligands embedding a diazocine photoswitch. While the thermodynamically more stable cis-photoisomer sloppily assembles to a mixture of species with general formula [Pdncis-L2n], the less stable trans-isomer yields a defined [Pd2trans-L4] cage that reversibly converts back to the cis-system by irradiation at 530 nm or thermal relaxation. The [Pdncis-L2n] species do not bind a given guest; however, [Pd2trans-L4] is able to encapsulate a bis-sulfonate as long as it is kept assembled, requiring continuous irradiation at 385 nm. In the absence of UV light, thermal relaxation results in back-switching and guest release. Assembly and properties of the system were characterized by a combination of NMR, ion mobility ESI-MS, single-crystal X-ray diffraction, and UV–vis absorption studies.

Bandgap engineering in TiO2/rGO 1D photonic metasurfaces as broadband solar absorber

Inability to use full solar energy, especially near infrared radiation (NIR: 780–1400 nm), is one of the major limitations for solar energy harvesting due to the narrow bandgap (electronic as well as photonic). In this work, we designed the 1D photonic metasurfaces of TiO2 with reduced graphene oxide (rGO) in an attempt to obtain broader absorption bandwidth in NIR. Further, to realize this experimentally, graphene oxide reduced TiO2 nanocomposites are synthesized using the hydrothermal method to form a quantum well. The composites are observed in the anatase phase of TiO2 with graphitic reflection, and microstructural studies that indicate the conversion of TiO2 nanoparticles into nanotubes with reduced graphene oxide intercalation forming a kind of self-assembled metasurfaces. UV–vis absorption studies indicate a significant reduction in bandgap energy; typically, the indirect bandgap reduces near to zero. The experimental and numerical simulation results suggest phonon scattering dominated free carrier absorption in NIR in the TiO2/rGO metasurface leading to wide broadband absorption (700–10 000 nm).

A smartphone-interfaced, low-cost colorimetry biosensor for selective detection of bronchiectasis via an artificial neural network.

Exhaled breath (EB) contains several macromolecules that can be exploited as biomarkers to provide clinical information about various diseases. Hydrogen peroxide (H2O2) is a biomarker because it indicates bronchiectasis in humans. This paper presents a non-invasive, low-cost, and portable quantitative analysis for monitoring and quantifying H2O2 in EB. The sensing unit works on colorimetry by the synergetic effect of eosin blue, potassium permanganate, and starch-iodine (EPS) systems. Various sampling conditions like pH, response time, concentration, temperature and selectivity were examined. The UV-vis absorption study of the assay showed that the dye system could detect as low as ∼0.011 ppm levels of H2O2. A smart device-assisted detection unit that rapidly detects red, green and blue (RGB) values has been interfaced for practical and real-time application. The RGB value-based quantification of the H2O2 level was calibrated against NMR spectroscopy and exhibited a close correlation. Further, we adopted a machine learning approach to predict H2O2 concentration. For the evaluation, an artificial neural network (ANN) regression model returned 0.941 R2 suggesting its great prospect for discrete level quantification of H2O2. The outcomes exemplified that the sensor could be used to detect bronchiectasis from exhaled breath.

Infinitene: A Helically Twisted Figure-Eight [12]Circulene Topoisomer.

New forms of molecular nanocarbon particularly looped polyarenes adopting various topologies contribute to the fundamental science and practical applications. Here we report the synthesis of an infinity-shaped polyarene, infinitene (1) (cyclo[c.c.c.c.c.c.e.e.e.e.e.e]dodecakisbenzene), comprising consecutively fused 12-benzene rings forming an enclosed loop with a strain energy of 60.2 kcal·mol-1. Infinitene (1) represents a topoisomer of still-hypothetical [12]circulene, and its scaffold can be formally visualized as the outcome of the "stitching" of two homochiral [6]helicene subunits by both their ends. The synthetic strategy encompasses transformation of a rationally designed dithiacyclophane to cyclophadiene through the Stevens rearrangement and pyrolysis of the corresponding S,S'-bis(oxide) followed by the photocyclization. The structure of 1 is a unique hybrid of helicene and circulene with a molecular formula of C48H24, which can be regarded as an isomer for kekulene, [6,6]carbon nanobelt ([6,6]CNB), and [12]cyclacene. Infinitene (1) is a bench-stable yellow solid with green fluorescence and soluble to common organic solvents. Its figure-eight molecular structure was unambiguously confirmed by X-ray crystallography. The scaffold of 1 is significantly compressed as manifested by a remarkably shortened distance (3.152-3.192 Å) between the centroids of two π-π stacked central benzene rings and the closest C···C distance of 2.920 Å. Fundamental photophysical properties of 1 were thoroughly elucidated by UV-vis absorption and fluorescence spectroscopic studies and density functional theory calculations. Its configurational stability enabled separation of the corresponding enantiomers (P,P) and (M,M) by a chiral HPLC. Circular dichroism (CD) and circularly polarized luminescence (CPL) measurements revealed that 1 has moderate |gCD| and |gCPL| values.

Tris-(2-pyridyl)-pyrazolyl Borate Zinc(II) Complexes: Synthesis, DNA/Protein Binding and In Vitro Cytotoxicity Studies.

Zn(II) complexes bearing tris[3-(2-pyridyl)-pyrazolyl] borate (Tppy) ligand (1–3) was synthesized and examined by spectroscopic and analytical tools. Mononuclear [TppyZnCl] (1) has a Zn(II) centre with one arm (pyrazolyl-pyridyl) dangling outside the coordination sphere which is a novel finding in TppyZn(II) chemistry. In complex [TppyZn(H2O)][BF4] (2) hydrogen bonding interaction of aqua moiety stabilizes the dangling arm. In addition, solution state behaviour of complex 1 confirms the tridentate binding mode and reactivity studies show the exogenous axial substituents used to form the [TppyZnN3] (3). The complexes (1–3) were tested for their ability to bind with Calf thymus (CT) DNA and Bovine serum albumin (BSA) wherein they revealed to exhibit good binding constant values with both the biomolecules in the order of 104–105 M−1. The intercalative binding mode with CT DNA was confirmed from the UV-Visible absorption, viscosity, and ethidium bromide (EB) DNA displacement studies. Further, the complexes were tested for in vitro cytotoxic ability on four triple-negative breast cancer (TNBC) cell lines (MDA-MB-231, MDA-MB-468, HCC1937, and Hs 578T). All three complexes (1–3) exhibited good IC50 values (6.81 to 16.87 μM for 24 h as seen from the MTS assay) results which indicated that these complexes were found to be potential anticancer agents against the TNBC cells.

Highly enhanced dye adsorption of MoO3 nanoplates fabricated by hydrothermal-calcination approach in presence of chitosan and thiourea

Water pollution by organic dyes poses great challenge to the environment and living organism. Hence effective removal of organic dyes by cost effective methods have received significant attention in recent years. Herein, we report the complete removal of organic dyes (rhodamine B), methylene blue) and eosin yellow) from water via effective adsorption by MoO3 catalyst. Hydrothermally synthesised MoO2 (1) and amorphous MoSx (2) using ammonium molybdate without and with thiourea exhibited low dye adsorption. In contrast, crystalline micro/nanoplates of MoO3 (3 and 4) obtained from calcination of 1 and 2 showed highly enhanced dye adsorption. Particularly 4 showed higher dye adsorption compared to 3. UV–Visible absorption studies confirmed complete removal of organic dyes upon stirring with MoO3 catalyst. Dye removal studies further revealed that cationic dyes are adsorbed faster than anionic dye that could be attributed to the surface charge of MoO3. Interestingly, the adsorbed dyes were not released from MoO3 for more than 50 days. The exhausted MoO3 catalyst can be recovered by annealing at 400 °C. MoO3 catalyst has also been used as packing materials in dropper column and demonstrated effective removal of dyes by passing through dyes separately as well as mixture.

White light emitting dysprosium doped lanthanum oxalate single crystals

Single crystals of Lanthanum oxalate [La2 (C2O4)3]1OH2O and Dy3+ doped Lanthanum oxalate [La2-xDyx (C2O4)3]10H2O with x=0.1, 0.15, 0.2 were grown by gel method and characterised by X-ray powder diffraction analysis. Thermal stability of sample was investigated by thermo gravimetric analysis. UV-Visible absorption and photo-luminescent studies were also conducted. The emission spectrum on exciting at 271nm and 364 nm were recorded in which Dy3+ ions showed four emission bands at positions 458nm (blue), 478 nm (blue), 572 nm (yellow) and 655 nm (red) corresponding to transitions 4I15/2→ 6H15/2, 4F9/2→ 6H15/2, 4F9/2→ 6H13/2 and 4F9/2→ 6H11/2 respectively. The CIE coordinates, colour purity and CCT values were calculated, and all these parameters show that Dy3+ doped lanthanum oxalate single crystals are suitable candidates for white light emitting applications.

Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies

• Novel isoxazolone based azo dyes were synthesised and spectroscopically characterized • Computational study- Frontier molecular orbitals, Mulliken population analysis, Global reactive parameters, Molecular electrostatic potential and Reduced density gradient analysis • Solvatochromic UV-Vis absorption study was carried out • Antimycobacterial and anti-inflammatory efficacy were studied In this research investigation, novel isoxazolone-thiazole based azo dyes ( Io1-Io4 ) were synthesized by a conventional azo coupling reaction at 0-5°C. The structure elucidation was precisely assessed using various spectroscopic techniques like FT-IR, NMR and HRMS. Through computational study, molecular geometry, mulliken atomic charges and global reactive descriptors were investigated to get a better insight into the molecular properties. Molecular electrostatic potential (MEP) and reduced density gradient analysis (RDG) were also examined. The solvatochromic UV-Vis absorption study was performed using different solvents. A diffuse reflectance study was carried out to determine the optical band gap of the synthesized novel dyes ( Io1-Io4) . Biological efficacy towards antimycobacterial and anti-inflammatory activity was examined and the results revealed that, the compounds showed very good antimycobacterial and anti-inflammatory activity.

Synthesis, crystal growth, spectroscopic characterization, Hirshfeld surface analysis and DFT investigations of novel nonlinear optically active 4-benzoylpyridine-derived hydrazone

• FHPE hydrazone crystals grown by the slow evaporation solution growth. • FHPE crystals showed higher transparent characteristics. • Inter and intramolecular interactions were determined employing the DFT. • FHPE possessed higher hyperpolarizability (3264.29×10 -30 esu). • The higher chemical stability and reactivity of hydrazone were proved. Hydrazones are the vital compounds which possess remarkable properties and are widely used in organic synthesis, analytical chemistry and medicine. In this research, single crystals of a novel hydrazone, 4-(2-(furan-2-carbonyl)hydrazono(phenyl)methyl)-pyridin-1-ium ethylsulphate hydrate (FHPE), were grown via the slow evaporation from solution growth technique. The FHPE crystal was characterized using Fourier transform infrared spectroscopy (FT-IR), nuclear magnetic resonance ( 1 H and 13 C NMR) spectroscopy, single crystal X-ray diffraction, powder X-ray diffraction (PXRD), UV-Vis absorption and scanning electron microscopy (SEM) techniques. Single crystal X-ray diffraction analysis revealed that FHPE hydrazone belonged to the triclinic system with centrosymmetric space group P 1 ¯ . PXRD and SEM studies substantiated the good crystallinity of the as-grown specimen. Result of the UV-Vis absorption study proved higher transparent characteristics of FHPE crystals. The dipole moment, polarizability, HOMO-LUMO energies, oscillator strength and Mulliken charge populations were determined by density functional theory (DFT) method with B3LYP/6‒31G(d,p). The optimized molecular structure of FHPE was in concurrence with the ORTEP results. The FHPE hydrazone possessed great hyperpolarizability (3264.29×10 −30 esu) compared to that of the reference material, urea, as determined by theoretical calculations. Hirshfeld surface analysis results demonstrated proton transfer induced charge transfer and inter or intramolecular interactions, contributing superior nonlinearity of crystals. Investigations of electronic properties confirmed the greater chemical stability and reactivity of hydrazone.

Metal templated synthesis of a dipyridazinamethyrin and its properties

Presented here is the stepwise and one-pot synthesis of a dipyridazinamethyrin, 1. In either synthetic route, a proper metal cation template was found necessary. 1H NMR and UV-Vis absorption studies suggest this macrocycle exhibits a non-aromatic nature. DFT calculations suggest that the optimized structure of this macrocycle is slightly ruffled rather than planar.