Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-:3,4-':6,5-″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors.

A series of benzotrithiophene-based compounds (-) having D-π-D-π-A configuration were designed using a reference molecule () via incorporating pyrrole rings ( = 1-5) as the π-spacer (π). Quantum chemical calculations were performed to determine the impact of the pyrrole ring on the nonlinear optical (NLO) behavior of the above-mentioned chromophores. The optoelectronic properties of the compounds were determined at the MW1PW91/6-311G(d,p) functional.

Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study.

Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moieties by keeping the same π-bridge and central acceptor unit for organic solar cells (OSCs). To analyze the photovoltaic characteristics of these derivatives, DFT estimations were accomplished at B3LYP/6-311 G (d,p) functional.

Novel Fluorinated Biphenyl Compounds Synthesized via Pd(0)-Catalyzed Reactions: Experimental and Computational Studies.

Five new difluorinated biphenyl compounds, 4'-(tert-butyl)-3,4-difluoro-1,1'-biphenyl , 1-(3',4'-difluoro-[1,1'-biphenyl]-4-yl)ethanone , 3',4'-difluoro-2,5-dimethoxy-1,1'-biphenyl , 3,4-difluoro-3'-nitro-1,1'-biphenyl , and (3',4'-difluoro-[1,1'-biphenyl]-3-yl)(methyl)sulfane , have been successfully synthesized by the well-known Suzuki-Miyaura coupling with excellent yields averaging 78%. UV-visible, Fourier transform infrared ,and C NMR and H NMR spectroscopies along with single-crystal X-ray diffraction (SC-XRD) analysis (for were used for the structure elucidation of the synthesized compounds. The SC-XRD results demonstrated the crystal systems of the studied compounds, and , to be monoclinic, and their space groups were found to be 2/.

Quantum Chemical Exploration of A-π-D-π-D-Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties.

Organic compounds exhibit significant nonlinear optical (NLO) properties and can be utilized in various areas like optical parameters, fiber optics, and optical communication. Herein, a series of chromophores () with an A-π-D-π-D framework was derived from a prepared compound () by varying the structure of π-spacer and terminal acceptor. The and its investigated compounds were optimized at the M06/6-311G(d,p) level of theory.

Efficient Synthesis, Spectroscopic Characterization, and Nonlinear Optical Properties of Novel Salicylaldehyde-Based Thiosemicarbazones: Experimental and Theoretical Studies.

Currently, we reported the synthesis of six novel salicylaldehyde-based thiosemicarbazones () via condensation of salicylaldehyde with respective thiosemicarbazide. Through various spectroscopic methods, UV-visible and NMR, the chemical structures of compounds were determined. Along with synthesis, a computational study was also performed at the M06/6-31G(d,p) functional.

Synthesis of Fluorinated Hydrazinylthiazole Derivatives: A Virtual and Experimental Approach to Diabetes Management.

A novel series of fluorophenyl-based thiazoles was synthesized following the Hanztsch method. All of the compounds were initially verified with physical parameters (color, melting point, retardation factor ( )), which were further confirmed by several spectroscopic methods, including ultraviolet-visible (UV-visible), Fourier-transform infrared (FTIR), H, C, F NMR, and high-resolution mass spectrometry (HRMS). The binding interactions of all compounds were studied using a molecular docking simulation approach.

Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study.

Solar energy being a non-depleting energy resource, has attracted scientists' attention to develop efficient solar cells to meet energy demands. Herein, a series of hydrazinylthiazole-4-carbohydrazide organic photovoltaic compounds (BDTC1-BDTC7) with an A1-D1-A2-D2 framework was synthesized with 48-62% yields, and their spectroscopic characterization was accomplished using FT-IR, HRMS, H and C-NMR techniques. Density functional theory (DFT) and time dependent DFT analyses were performed utilizing the M06/6-31G(d,p) functional to calculate the photovoltaic and optoelectronic properties of BDTC1-BDTC7 numerous simulations of the frontier molecular orbitals (FMOs), transition density matrix (TDM), open circuit voltage ( ) and density of states (DOS).

Nanomaterials for the Treatment of Heavy Metal Contaminated Water.

Nanotechnology finds its application almost in every field of science and technology. At the same time, it also helps to find the solution to various environment-related problems, especially water contamination. Nanomaterials have many advantages over conventional materials, such as high surface area, both polar and non-polar chemistries, controlled and size-tunable, easier biodegradation, which made them ideal candidates for water and environmental remediation as well.

Functionalized Activated Carbon Derived from Palm Kernel Shells for the Treatment of Simulated Heavy Metal-Contaminated Water.

Heavy metal contamination in water poses a great risk to human health as well as to the lives of other creatures. Activated carbon is a useful material to be applied for the treatment of heavy metal-contaminated water. In this study, functionalized activated carbon (FAC) was produced by the induction of nitro groups onto activated carbon using nitric acid.

A Novel Para-Amino Salicylic Acid Magnesium Layered Hydroxide Nanocomposite Anti-Tuberculosis Drug Delivery System with Enhanced in vitro Therapeutic and Anti-Inflammatory Properties.

Introduction: infections are associated with severe local inflammatory reactions, which may be life-threatening and lead to tuberculosis pathogenesis and associated complications. Inorganic nanolayers have been vastly exploited for biomedical applications (especially in drug delivery) because of their biocompatible and biodegradable nature with the ability to release a drug in a sustained manner. Herein, we report a new nanodelivery system of inorganic nanolayers based on magnesium layered hydroxides (MgLH) and a successfully intercalated anti-tuberculosis drug para-aminosalicylic acid (PAS).

Ecofriendly Approach for Treatment of Heavy-Metal-Contaminated Water Using Activated Carbon of Kernel Shell of Oil Palm.

Heavy metal ion contamination in water poses a significant risk to human health as well as to the environment. Millions of tons of agricultural wastes are produced from oil palm plantations which are challenging to manage. In this study, we converted palm kernel shells (PKS) from a palm oil plantation into activated carbon (AC) having a surface area of 1099 m/g using phosphoric acid as an activator.

Palm Kernel Shell as an effective adsorbent for the treatment of heavy metal contaminated water.

Heavy metal contamination in water causes severe adverse effects on human health. Millions of tons of kernel shell are produced as waste from oil palm plantation every year. In this study, palm oil kernel shell (PKS), an agricultural waste is utilized as effective adsorbent for the removal of heavy metals, namely; Cr, Pb, Cd and Zn from water.

Carbon Nanomaterials for the Treatment of Heavy Metal-Contaminated Water and Environmental Remediation.

Nanotechnology is an advanced field of science having the ability to solve the variety of environmental challenges by controlling the size and shape of the materials at a nanoscale. Carbon nanomaterials are unique because of their nontoxic nature, high surface area, easier biodegradation, and particularly useful environmental remediation. Heavy metal contamination in water is a major problem and poses a great risk to human health.

Dual Drugs Anticancer Nanoformulation using Graphene Oxide-PEG as Nanocarrier for Protocatechuic Acid and Chlorogenic Acid.

Background: The chemotherapy of cancer has been complicated by poor bioavailability, adverse side effects, high dose requirement, drug resistance and low therapeutic indices. Cancer cells have different ways to inhibit the chemotherapeutic drugs, use of dual/multiple anticancer agents may be achieve better therapeutic effects in particular for drug resistant tumors. Designing a biocompatible delivery system, dual or multiple drugs could addressing these chemotherapy drawbacks and it is the focus of many current biomedical research.