Highly selective and sensitive chromogenic recognition of sarin gas mimicking diethylchlorophosphate.

The high-level toxic effects of organophosphate (OP) nerve agents severely threaten national security and public health. Generating trustworthy, accurate methods for quickly identifying these poisonous chemicals is urgently necessary. In this study, we have presented an azine-based colorimetric sensor (HBD) for the highly sensitive and selective identification of poisonous sarin gas surrogate diethylchlorophosphate (DCP). Our introduced sensor shows a purple color in contact with DCP, which is fully reversible upon the addition of triethylamine (TEA). The detection limit of our sensor for the toxic nerve agent mimic DCP is in the µM range. We have fabricated a test kit to verify the capability of HBD for on-the-spot identification of DCP to execute its practical use. To prove that HBD is an effective chemosensor, dip-stick investigation was conducted to detect DCP in the vaporous stage in the presence of different OPs, inorganic phosphates (IPs), and many other deadly analytes. A cellphone-based display method was also undertaken for on-the-spot recognition and measurement of DCP in isolated regions.

A benzoxazole-triphenylamine conjugated fluorogenic probe for specific detection of sarin gas mimic diethylchlorophosphate.

In this study, an excellent chromo-fluorogenic PMPA probe, (E)-4-(((4-(benzoxazole-2-yl)phenyl)imino)methyl)-N,N-diphenylamine, is introduced for the detection of sarin gas mimic diethyl chlorophosphate (DCP) in solution and gaseous phases. On adding DCP into PMPA solution in a pure DMSO and water-DMSO (4 : 1) medium, it exhibits a hypsochromic shift from yellow to colorless and from no fluorescence to highly intense blue-violet photoluminescence via the formation of a phosphorylated PMPA-DCP product due to the inhibition of intramolecular charge transfer (ICT) and photoinduced electron transfer (PET) mechanism. The sensor could detect DCP in the presence of several other notorious guest analytes with a detection limit in the µM range. Moreover, to accomplish the on-spot detection of DCP and explore the practical applicability of the probe, a paper strip-based test kit, "dip-stick" method, and, more interestingly, a real sample analysis was demonstrated in spiked soil samples.

Design of insensitive high explosives based on FOX-7: a theoretical prospectives.

CONTEXT: This article presents a theoretical study of three insensitive high explosives based on the FOX-7 moiety. A few heterocyclic five- and six-member nitrogen-rich compounds have been created in an effort to better serve as a potential insensitive high explosive. It has been addressed how these molecules should be optimised in terms of stability, sensitivity, detonation properties, IR frequency computations, formal charge calculations, and more. Comprehensive research has been done on these compounds' molecular density and energy of activation associated with the conversion from nitro (C-NO2) to nitrito (C-ONO) during the initial phase of their decomposition. The bond dissociation energy along with BSSE correction for the most reactive C-NO2 bond is examined. The two designed molecules have intra-molecular hydrogen-bonding while other does not have any intra-molecular hydrogen-bonding. The newly designed compounds exhibit higher detonation values compared to TNT, which suggests that they ought to be prepared in a laboratory by skilled experimenters. METHODS: The stability of the C-NO2 link and the covalent character of the bonds have both been calculated using the atoms in molecule (AIM) method. The electronic structure calculations have been recovered at DFT method with aug-cc-pVDZ basis set using the Gaussian-16 quantum chemistry programme.

Advanced oxidation process for the treatment of industrial wastewater: A review on strategies, mechanisms, bottlenecks and prospects.

Due to its complex and, often, highly contaminated nature, treating industrial wastewater poses a significant environmental problem. Many of the persistent pollutants found in industrial effluents cannot be effectively removed by conventional treatment procedures. Advanced Oxidation Processes (AOPs) have emerged as a promising solution, offering versatile and effective means of pollutant removal and mineralization. This comprehensive review explores the application of various AOP strategies in industrial wastewater treatment, focusing on their mechanisms and effectiveness. Ozonation (O3): Ozonation, leveraging ozone (O3), represents a well-established AOP for industrial waste water treatment. Ozone's formidable oxidative potential enables the breakdown of a broad spectrum of organic and inorganic contaminants. This paper provides an in-depth examination of ozone reactions, practical applications, and considerations involved in implementing ozonation. UV/Hydrogen Peroxide (UV/H2O2): The combination of ultraviolet (UV) light and hydrogen peroxide (H2O2) has gained prominence as an AOP due to its ability to generate hydroxyl radicals (ȮH), highly efficient in pollutant degradation. The review explores factors influencing the efficiency of UV/H2O2 processes, including H2O2 dosage and UV radiation intensity. Fenton and Photo-Fenton Processes: Fenton's reagent and Photo-Fenton processes employ iron ions and hydrogen peroxide to generate hydroxyl radicals for pollutant oxidation. The paper delves into the mechanisms, catalyst selection, and the role of photoactivation in enhancing degradation rates within the context of industrial wastewater treatment. Electrochemical Advanced Oxidation Processes (EAOPs): EAOPs encompass a range of techniques, such as electro-Fenton and anodic oxidation, which employ electrode reactions to produce ȮH radicals. This review explores the electrochemical principles, electrode materials, and operational parameters critical for optimizing EAOPs in industrial wastewater treatment. TiO2 Photocatalysis (UV/TiO2): Titanium dioxide (TiO2) photocatalysis, driven by UV light, is examined for its potential in industrial wastewater treatment. The review investigates TiO2 catalyst properties, reaction mechanisms, and the influence of parameters like catalyst loading and UV intensity on pollutant removal. Sonolysis (Ultrasonic Irradiation): High-frequency ultrasound-induced sonolysis represents a unique AOP, generating ȮH radicals during the formation and collapse of cavitation bubbles. This paper delves into the physics of cavitation, sonolytic reactions, and optimization strategies for industrial wastewater treatment. This review offers a critical assessment of the applicability, advantages, and limitations of these AOP strategies in addressing the diverse challenges posed by industrial wastewater. It emphasizes the importance of selecting AOPs tailored to the specific characteristics of industrial effluents and outlines potential directions for future research and practical implementation. The integrated use of these AOPs, when appropriately adapted, holds the potential to achieve sustainable and efficient treatment of industrial wastewater, contributing significantly to environmental preservation and regulatory compliance.

A PET and ESIPT-communicated ratiometric, turn-on chromo-fluorogenic sensor for rapid and sensitive detection of sarin gas mimic, diethylchlorophosphate.

Fast and precise identification of toxic G-series nerve agents in the solution and vapor phase is urgently needed to save human beings from unwanted wars and terrorist attacks, which is challenging to execute practically. In this article, we have designed and synthesized a sensitive and selective phthalimide-based chromo-fluorogenic sensor, DHAI, by a simple condensation process that shows ratiometric and turns on chromo-fluorogenic behavior towards Sarin gas mimic diethylchlorophosphate (DCP) in liquid and vapor phases, respectively. A colorimetric change, from yellow to colorless, is observed in the DHAI solution due to the introduction of DCP in daylight. A remarkable cyan color photoluminescence enhancement is noticed in the presence of DCP in the DHAI solution, which is observable to the naked under a portable 365 nm UV lamp. The mechanistic aspects of the detection of DCP by employing DHAI have been revealed by time-resolved photoluminescence decay analysis and 1H NMR titration investigation. Our probe DHAI exhibits linear photoluminescence enhancement from 0 to 500 µM with a detection limit of nanomolar range from non-aqueous to semi-aqueous media. For practical utility, a DHAI-stained test kit employing Whatman-41 filter paper has been fabricated and used as a portable and displayable photonic device for on-site detection of Sarin gas surrogate, DCP. Also, a dip-stick experiment has been demonstrated to identify the vapor of Sarin gas mimics DCP colorimetrically and fluorometrically. The concentrations of DCP in various water samples have been evaluated with the help of a standard fluorescence curve for real sample analysis.

Spectroscopic and Density Functional Studies on the Interaction of a Naphthalene Derivative with Anions.

This article highlights the investigation of anion interactions and recognition abilities of naphthalene derivative, [(E)-1-(((4-nitrophenyl)imino)methyl)naphthalen-2-ol], (NIMO) by UV-visible spectroscopically and colorimetrically. NIMO shows selective recognition of F- ions colorimetrically, and a visual color change from yellow to pink is observed by the naked eye. The F- ions recognition is fully reversible in the presence of HSO4- ions. The limit of F- ions detection by NIMO could be possible down to 0.033 ppm-level. A paper strips-based test kit has been demonstrated to detect F- ions selectively by the naked eye, and a smartphone-based method for real sample analysis in the non-aqueous medium has also been demostrated. Spectroscopic behavior is well supported by pKa value calculation and DFT analysis, to find a correlation with receptor analyte interaction. The optical response of NIMO towards the accumulation of F- ions and, subsequently, HSO4- ions as chemical inputs provides an opportunity to construct INH and IMP molecular logic gates.

Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives.

BACKGROUND: Theoretical analysis of the novel, insensitive and high-energy density compounds based on the 1,1-dinitro-2,2-diamino-ethylene (FOX-7) moiety is presented here. In order to better serve as a prospective insensitive, high-energy molecule, a few novel heterocyclic four-member compounds were developed. METHODS: The atoms in molecule (AIM) calculations have been used to estimate the stability of the C-NO2 bond as well as the covalent nature of the bonds. Using the Gaussian-16 quantum chemistry software, the electronic structure computations have been retrieved at the B3LYP level of theory with an aug-ccpVDZ basis set. RESULTS: It was discussed the impact sensitivity, thermal stability, detonation characteristics, harmonic vibrational frequency calculations, natural bond orbital calculations, the optimised structure of these molecules and more. The crystal density, activation energy for the nitro (C-NO2) to nitrito (C-ONO) transformation during the first stage of thermal breakdown, and the C-NO2 bond dissociation energy with BSSE correction of these molecules have been comprehensively investigated. CONCLUSION: These newly modelled compounds have been discovered to exhibit comparable detonation characteristics to those of FOX-7, which implies that they should be synthesised in a lab by experienced experimentalists.

Reversible acidochromism of a benzoxazole based scaffold and construction of reconfigurable dual output molecular logic gates.

This report explores the reversible acidochromism of a benzoxazole-based scaffold (BPP), which is highly sensitive to the acid-base in the liquid and gas phases. With the addition of acid, the solution of BPP changes its color from yellow to pink fuchsia due to the transformation of its imine into quinonoid form. Colour change is completely reversible in the presence of the base, confirming the reversible acidochromic behavior of the present BPP system. Further, a paper strips-based test kit has been demonstrated for the practical utility of the present acidochromic BPP to identify a trace amount of acid-base in solution and gas-phase, respectively. The mechanistic aspect of detection of acid-base and colorimetric change in the presence of acid-base have been explored by density functional theoretical investigations and 1H NMR experiments. Moreover, we have constructed a reconfigurable dual-output combinatorial logic circuit by utilizing the spectral shift between two wavelengths at 404 nm and 552 nm, respectively, and colorimetric change of the BPP in the presence and absence of acid-base.

Exploration of binding mechanism of triclosan towards cancer markers using molecular docking and molecular dynamics.

The molecule 5-chloro-2-(2,4-dichlorophenoxy) phenol is well-known as Triclosan (TCS), which is also a potential endocrine disrupting synthetic chemical. TCS exposure has been connected to the control of the human enoyl-acyl carrier protein-reductase (hER), which has been linked to a range of life threatening diseases. However, other than hER, the new protein targets for TCS that are responsible for a variety of cancers are yet unclear. The goal of this work is to investigate into the protein binding patterns of TCS and proteins from various cancer signaling pathways. Discovery Studio 4.1 was used to perform molecular docking and molecular dynamics (MD) on the protein-triclosan complex. The proteins were first screened using CHARMM-based docking with a CDOCKER energy greater than -21.40 kcal/mol. The CDOCKER energies of Fas-associated death domain (FADD), Receptor-interacting protein 1 (RIP1), F-κB-inducing kinase (NIK), c-Jun N-terminal kinase (JNK), Apoptosis signal-regulating kinase 1 (ASK1), B-cell lymphoma 2 (Bcl-2), Apoptosis-inducing factor (AIF), α-tubulin, and Actin were -20.68 kcal/mol, -26.88 kcal/mol, -23.43 kcal/mol, -22.21 kcal/mol, -20.40 kcal/mol, -21.10 kcal/mol, -20.98 kcal/mol, -24.67 kcal/mol, and -23.09 kcal/mol respectively. MD was performed on the screened proteins by standard dynamics cascade tool using CHARMM Force field. The MD results were accessed using the energy-time graph, root-mean-square deviation (RMSD), and root mean square fluctuations (RMSF). The 100 conformers of α-tubulin, NIK, FADD, and RIP1 were found to have a trend of increasing RMSD, whereas Bcl-2, ASK1, AIF, Actin, and JNK proteins had lower RMSD values. In compared to FADD, AIF, and JNK, the RMSF variations of the Bcl-2, ASK1, α-tubulin, Actin, NIK, and RIP1 residues were shown to be high. Similar patterns were seen in the energy variations, which range from 1000 kcal/mol to 2000 kcal/mol. RIP1 and Bcl-2 showed more variation in the sidechain RMSF in comparison to FADD, ASK1, AIF, Actin, α-tubulin, NIK and JNK. Thus, it can be postulated that AIF and JNK proteins of apoptosis signaling pathway are pivotal in the TCS mediated reactions.

D-π-A-A-π-D prototype 2,2'-bipyridine dyads exhibiting large structure and environment-sensitive fluorescence: synthesis, photophysics, and computation.

A series of 4,4'-π-conjugated-2,2'-bipyridine chromophores (MS 1-8) were synthesized, and their photophysical and thermal properties were investigated. The title "push-pull' chromophores", except MS 1, were integrated with both alkoxy and alkylamino donor functionalities that differ in their donation capabilities. The oligophenylenevinylene (OPV) chromophores MS 4-8 are associated with a π-extended backbone in which the position and the number of alkoxy donors were systematically varied. All of the studied systems possess a D-π-A-A-π-D dyad archetype in which the A-A is the central 2,2'-bipyridine acceptor core that is electronically attached with the donor termini through π-linkers. The fluorescence quantum yields of the synthesized chromophores are found to be sensitive to the molecular archetype and the solvent medium. Out of the eight fluorescent compounds reported in this article, the compound MS 5 exhibits fluorescence in the solid state also. The modulating effect of the nature, position, and number of donor functionalities on the optical properties of these classes of compounds has further been comprehended on the basis of DFT and TD-DFT computation in a solvent reaction field.