Publications

Development of electrochemical sensor based on layered double hydroxide as a marker of environmental toxin

CCDC 989766: Experimental Crystal Structure Determination

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.

Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration

Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (<b>D1, D2, D3, D5</b> and <b>D7</b>) by the incorporation of selenophene units (<i>n</i> = 1-7) as π₁-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (<b>D1</b>). Reduction in energy gaps (∆E = 2.399 - 2.064 eV) with broader absorption wavelength (λ_max = 655.480 - 728.376 nm) in chloroform along with larger charge transference rate was studied with the addition of selenophene units as compared to <b>D1</b>. A significantly higher exciton dissociation rate was studied as lower values of binding energy (E_b = 0.508 - 0.362 eV) were noted in derivatives than in the reference (E_b = 0.526 eV). Moreover, transition density matrix (TDM) and density of state (DOS) data also supported the efficient charge transition origination from HOMOs to LUMOs. Open circuit voltage (<i>V_oc</i>) was also calculated for all the aforesaid compounds to check the efficiency, and significant results were seen (1.633-1.549 V). All the analyses supported our compounds as efficient POSCs materials with significant efficacy. These compounds might encourage the experimental researchers to synthesize them due to proficient photovoltaic materials.

Gold‐Catalyzed Dimerization of Diarylalkynes: Direct Access to Azulenes

We have developed a simple gold-catalyzed procedure for the synthesis of substituted and modifiable azulenes. The azulenes are formed either by the dimerization of push-pull diarylalkynes bearing a fluorine atom in ortho or para position or by the dimerization of a symmetric electron-rich diarylalkyne. In the presence of a cationic gold catalyst, the two alkynes can form a highly reactive vinyl cation. Trapping of this high-energy intermediate by an appropriate aryl unit then delivers substituted azulenes in a single step and in a perfect atom economy.

CCDC 841320: Experimental Crystal Structure Determination

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.

CCDC 792442: Experimental Crystal Structure Determination

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.

1-Chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one

The asymmetric unit of the title compound, C10H11ClN2O, contains two mol­ecules. The non-H atoms of each mol­ecule lie approximately on a plane (r.m.s. deviations = 0.062 and 0.110 Å), and the C=N double bond has a Z-configuration in both independent mol­ecules. In the crystal, adjacent mol­ecules are linked by N—H⋯Ocarbon­yl hydrogen bonds, forming chains running along [100].

Agarose biopolymer coating on polyurethane sponge as host for catalytic silver metal nanoparticles

Synthesis and Ion-Exchange Properties of Graphene Th(IV) Phosphate Composite Cation Exchanger: Its Applications in the Selective Separation of Lead Metal Ions

In this study, graphene Th(IV) phosphate was prepared by sol-gel precipitation method. The ion-exchange behavior of this cation-exchanger was studied by investigating properties like ion-exchange capacity for various metal ions, the effect of eluent concentration, elution behavior, and thermal effect on ion-exchange capacity (IEC). Several physicochemical properties as Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) study, thermal studies, scanning electron microscopy (SEM) and transmission electron microscopy (TEM) studies were also carried out. The material possessed an IEC of 1.56 meq·dry·g^-1 of the exchanger and was found to be nano-composite. The selectivity studies showed that the material is selective towards Pb(II) ions. The selectivity of this cation-exchanger was demonstrated in the binary separation of Pb(II) ions from mixture with other metal ions. The recovery was found to be both quantitative and reproducible.

Cellulose acetate-iron oxide nanocomposites for trace detection of fluorene from water samples by solid-phase extraction technique

In this study, cellulose acetate (CA)/iron oxide nanocomposites (NC1 and NC2) were synthesized and utilized as extractors for the selective separation of fluorene from aqueous samples. The selectivity of nanocomposites to different organic compounds was assessed. Based on the results, fluorene was the most quantitatively adsorbed on NC2. Batch method was performed by varying the initial fluorene concentrations and contact time. Langmuir and Freundlich isotherms were used for modeling the experimental data and were best correlated by the Langmuir model. Adsorption data were also followed the pseudo-second-order kinetic model. Finally, validation of the developed method was achieved for fluorene determination in real water samples.

Fabrication of WO3 based nanocomposites for the excellent photocatalytic energy production under visible light irradiation

CCDC 738210: Experimental Crystal Structure Determination

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.

Structure and Disorder in Squaraine–C₆₀ Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor–Acceptor Interface

Organic solar cells based on the combination of squaraine dyes (as electron donors) and fullerenes (as electron acceptors) have recently garnered much attention. Here, molecular dynamics simulations are carried out to investigate the evolution of a squaraine–C 60 bilayer interface as a function of the orientation and order of the underlying squaraine layer. Electronic couplings between the main electronic states involved in exciton dissociation and charge (polaron pair) recombination are derived for donor–acceptor complexes extracted from the simulations. The results of the combined molecular‐dynamics−quantum‐mechanics approach provide insight into how the degree of molecular order and the dynamics at the interface impact the key processes involved in the photovoltaic effect.

CCDC 788489: Experimental Crystal Structure Determination

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.

Ultrasound-assisted synthesis of unzipped multiwalled carbon nanotubes/titanium dioxide nanocomposite as a promising next-generation energy storage material

Carbon-based systems have been discussed as prospective alternatives for conventional metal-based catalysts over the past decade. These studies were motivated by the abundance, low cost, lightweight and diversity of structural allotropes of carbon. We reported here the synthesis of a new type of unzipped multiwalled carbon nanotubes/titanium dioxide (UzMWCNT/TiO₂) nanocomposite by the two-stage procedure. By the modified Hummers method, multiwalled carbon nanotubes (MWCNTs) were converted to oxidized multi-walled carbon nanotubes (O-MWCNT). Then, through a facile ultrasound-assisted route prepared UzMWCNT/TiO₂ nanocomposite. For this, the oxidized multiwalled carbon nanotubes are treated with TiCl₄ under an ultrasonic probe for 3 h to generate UzMWCNT/TiO₂ and then explored its environmental friendliness and energy applications as a supercapacitor. This novel UzMWCNT/TiO₂ nanocomposite was characterized using XRD, TGA, FT-IR, Raman, TEM and EDX analysis. The electrochemical performance can be evaluated by using cyclic voltammetry (CV) and galvanostatic charging-discharging (GCD) study. Finally, the electrodes prepared using UzMWCNT/TiO₂ nanocomposite have been analyzed through electrochemical impedance spectroscopy (EIS) to probe the charge transfer characteristics and the results are consistent with other electrochemical measurements.

FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations

Ni nanoparticles-graphene hybrid film: one-step electrodeposition preparation and application as highly efficient oxygen evolution reaction electrocatalyst

Fabrication and Investigation of Flexible Photo-Thermo Electrochemical Cells based on Cu/orange dye aqueous solution/Cu

This study presents the fabrication and investigation of flexible photo-thermo electrochemical cells based on Cu/orange dye aqueous solution/Cu. The cell consists of flexible polymer tube casing and Cu electrodes. The polymer casing is filled with 5 wt.% aqueous solution of orange dye, which is an organic semiconductor. Between two copper electrodes the temperature gradient (ΔT) of 7-10 °C is created by low power electric heater or light. It is found that at temperature gradient of 10 °C the open-circuit voltage (Voc), short-circuit current (Isc) and the Seebeck coefficient are equal to 18-20 mV, 0.4-0.5 μA and 1.9-2.2 mV/°C, respectively. The output electric power of one cell is up to 0.26 μW on average.