SYNOPSIS Photochemical transformation of acetone upon excitation by vacuum ultraviolet radiation of photon energy 7.75 eV is reported under a cryogenic condition of an argon matrix (8 K). Infrared spectroscopic analysis of the products reveals that acetone isomerizes to the enolic form, 1-propene-2-ol, upon excitation to the high-lying Rydberg states.

Herein, we have performed quantum chemical calculations to understand the comparative efficiency of Ti₃C₂ and oxygen-functionalized Ti₃C₂ (Ti₃C₂O₂) clusters for the catalytic conversion of N₂ to NH₃. We found that oxygen functionalization can dramatically enhance the N₂ reduction efficiency of the Ti₃C₂ cluster.

Synopsis We have studied the photodissociation dynamics of hydrazoic acid (HN₃) using the trajectory surface-hopping (TSH) method. Our trajectory simulation reveals that N₂ ($\tilde{X}$¹Σ_g⁺) + NH (a¹Δ) as the primary major products contributing ~95% of the overall product formation with N₃ ($\tilde{X}$²π_g)+ H(²S) as the minor products contributing the rest ~5%. No internal conversion (IC) was observed, and intersystem crossing (ISC) was predicted to be inefficient.

Electronics structure and reactivity of two-dimensional conjugated metal-organic frameworks (2D c-MOFs) constructed through the coordination of hexahydroxyarylene-ethynylene (HHAE) or hexahydroxyarylene-butadiynylene (HHAB) ligands with the M²⁺ (M=Co, Ni, Cu, and Zn) ions were studied using density functional theory calculation.

A novel multi-branched triphenylamine Schiff base derivative (TPAS) was used for picric acid turn-on sensing with a lower limit of detection by inducing the hydrolysis of the Schiff base to the highly emissive amino precursor.

In the present work, we have shown that without any catalyst, the reaction of N₂ with N-heterocyclic carbene is a high barrier reaction, but by choosing an external electric field at a suitable direction and strength, the rate of N₂ with NHC can be increased by a trillionfold. Therefore, N₂ with NHC in the presence of an external electric field gives the possibility of a very efficient way of making ammonia from nitrogen.

Herein, we have developed a facile synthetic strategy to hexahydro pyrene bearing unusual amino acid derivative through the coupling of 1,4,5,8-tetrakis(bromomethyl)naphthalene with ethyl isocyanoacetate (EICA) as a glycine equivalent.

Development of a class of low depth factorized ansatze is discussed in the variational quantum eigensolver framework and their performance is assessed for systems with strong correlation.

Memory effect in a trinuclear iron spin crossover system by incorporating it in a solid-state diamagnetic matrix or as a dilute solution opens up new vistas in molecular magnetism is detailed in this article.

Curcumin was encapsulated in alginate microbeads through the ion gelation method. The size of the microbeads was 500-700 microns. Curcumin release from these microbeads was considerably less in simulated gastric fluid (SGF) than simulated intestinal fluid (SIF) and thus facilitated maximum absorption of curcumin in the intestinal region.

When persistent length of active species is much larger than average inter-particle separation, active-species in a single-file exist as clusters of various sizes. Due to the motility transfer mechanism, little fractions of active particles have great impacts on the structure and dynamics of single-files composed of active-passive binary mixtures.

Mesozeolite H-BEA (MDY) catalysed synthesis of DHQZ derivatives This research work demonstrates a synthesis of mesozeolite H-BEA using dodecyl trimethylammonium bromide (DTAB) as a mesotemplate and yeast, its characterization and applicability as a solid acid catalyst for the synthesis of biologically active 2,3-dihydroquinazolin-4-one and its derivatives via acid catalysed condensation reaction.

Thermodynamics and quantum mechanics are fields in which extensive research has been done separately. Only in recent years has work been done at the intersection of the two fields where a “quantum theory” of thermodynamics is born. This paper aims to give an introduction to this topic and its terminologies.

Synopsis: The phase change behavior of pure Lennard-Jones clusters and the effect of introducing a heteroatom was studied using replica exchange Monte Carlo or parallel tempering techniques and examining the classical configuration heat capacity and bond length fluctuation parameter. The systems studied were Ar₁₀ , Xe₁₀ and Ar₁₀₋₁ Xe₁ as well as Ar₁₀₋₉ Xe₉.

The article describes a novel way of synthesizing Benzoxanthones Derivatives using: Oxalic Acid Catalyst. The work also sheds light on the energetics associated with the crystal structure of Benzoxanthones Derivatives along with their potential application in Dye-Sensitized Solar Cells (DSSC).

The on-the-fly classical dynamics simulation of the ozonolysis of catechol was done at internal (rotational + vibrational) excitation temperatures of 400, 500, and 1000 K and four product channels namely; CO, CO₂, H₂O, and SCA. At 1000K a different path for the CO₂ channel was observed and an O₂ channel was also observed. The product energy distributions are obtained for the products, CO₂, H₂O, and CO obtained from the simulations at 400, 500, and 1000 K.

Steered molecular dynamics simulation of polysaccharides having α/β D-glucopyranose units linked by 1-2/1-3/1-4/1-6 types of glycosidic linkages sheds light on their mechanical properties. Down the line, the aim is to model improved polysaccharide-based membranes with tunable mechanical properties.

The chemical, mechanical, and thermal strength of ZnO-incorporated sodium borosilicate glass was demonstrated by combined experiments and molecular dynamics (MD) simulations. The BKS interatomic potential was validated by ab-initio MD (AIMD) simulation. The results show the good mapping of MD-generated radial and angle distribution functions with the AIMD results.

Bifurcations are essential features of various chemical kinetics; biological and ecological evolution. Critical and scaling behavior of delayed bifurcations in such systems with dynamic disorder has been explored when the control parameter in the rate is varied stochastically across the critical point.

The graphical abstract represents the highly selective g-C₃N₄/P-B photocatalyst for the C-H bond activation of 4-bromoaryldiazonium salts with furan and regeneration of NADH under solar light irradiation. The g-C₃N₄/P-B photocatalyst has been effective photocatalytic property due stacking of Phloxin-B dye (P-B) on the g-C₃N₄ sheet. NADH regenerated and C-H bond arylated products are used as substrates in the pharma industries.

An unsymmetrical Schiff base 2-(1-(2-aminophenylimino)ethyl)phenol (LH₃) and its trinuclear Pd(II) complex [Pd^II₃(LH)₃] (1) were synthesized, and characterized both spectroscopically and X-ray crystallographically. LH₃ and 1 were found to had Cc and P-1 space groups with monoclinic and triclinic crystal systems. 1 was found to catalyze Suzuki-Miyaura cross coupling reactions to produce biphenyl and p-nitrobipheenyl from respective bromobenzene and p-nitrobromobenzene.

Different decouplings of the Electron Propagator Theory (EPT) have been applied to many organic/inorganic compounds to get their vertical ionization potentials, while its potential in metal clusters is yet to be explored. In this study, we focus on assessing the reliability of this method for copper clusters as a case study. It was found that the EPT is reliable, and this study encourages exploration of its untapped potential in other transition metal clusters.

SYNOPSIS In this review work, we have gathered nineteen till date synthetic approaches of Parvaquone from the prior art disclosures. For the beneficial commercialization of Paravaquone, single or two-step processes would be favorable. This will provide much-needed control over the process of large-scale drug manufacturing.

The density matrix renormalization group is a numerical technique for studying the ground state properties of low-dimensional quantum many body systems. Its application to the quantum spin chain and ladder systems is reviewed.

Epoxy thermoset polymer materials are prepared from resorcinol diglycidyl ether (RE) reactions with different primary amines. These materials capture carbon dioxide rapidly during the cross-linking reactions yielding highly abrasive materials as determined by the Vickers microhardness tester.

The pyramidal-shaped dissolvable polymeric microneedle patch loaded with 5-fluorouracil was fabricated through the micromolding technique. The microneedles demonstrated sufficient mechanical strength to penetrate buccal mucosa up to 120 µm. The microneedles dissolved after application into the buccal mucosa releasing 5-fluorouracil for localized drug delivery.

This perspective article illustrates how the artificial neural network can be used to interpolate accurately potential energy curves and surfaces for molecular systems and how the method can be extended to systems with avoided crossing of potential energy curves and to multidimensional excitation function data.

Synopsis. In this work, a covalent organic framework i.e., NUS-15 was synthesised and characterised for Anti-BSA tagged through simple coordination chemistry. Later, Anti BSA-tagged NUS-15 was explored for selective BSA sensing in a certain range using a photoluminescence spectrophotometer. Our results confirm 1.11 ppm (limit of quantification) and 0.366 ppm (limited of detection) during BSA detection.

Chemoselective chlorination of nitroolefins using iodobenzene dichloride (IBDC) was carried out to obtain monochlorinated nitroolefins. This was further demonstrated for [3+2]-cycloadditions with azomethine ylide and isatin to synthesize spiropyrrolidine oxindoles. This work also presents that two of the synthesized compounds was able to exhibit good activity against Mycobacterium tuberculosis H37Ra (Mtb-Ra) cells.

The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity.

The molecular and electronic structural analysis is done computationally using DFT on the axial and equatorial isomers of [Fe(CO)₄(SiX)] (where, X = O, S, Se, Te) as well as the parent complex Fe(CO)₅. The NPA, NBO, EDA, CDA, and WBI analysis is done on the 8 different [Fe(CO)₄(SiX)] complexes where the Si-X bond exists in the axial and equatorial position and they are subsequently reported.

Natural flake graphite is composed of carbon atoms and has a layered structure. Oxidant oxidizes the edges of the graphite layer, causing the interplanar spacing to increase, and the intercalation agent molecules could enter the layers. The expandable graphite was synthesized, and microwave irradiation technology was adopted to prepare expanded graphite.

Curcumin pyrazole-HPβCD inclusion complex is found to be more water soluble compared to either curcumin or curcumin pyrazole and hence has better anticancer, antioxidant, antibacterial, antifungal, antidiabetic and anti-inflammatory activities without being toxic to human PBMCs and RBCs as examined by different in vitro assays.

Fe₃O₄@MgO is a core-shell nanocatalyst that is reliable, affordable, heterogeneous, simple to handle, and recoverable. It can be used repeatedly for up to six cycles without significantly losing catalytic activity. The reaction was found to be effective in giving polyhydroquinoline yield of about 82-94 percent in short reaction times in solvent-free conditions.

A cyanine dye transformation between J-aggregates and monomers was applied to monitor the Cu²⁺ level via Cu⁺-promoted azide-alkyne cycloaddition of two rich guanine sequences.

Application of machine learning approaches to predict the interaction energies for rare gas dimers is tested in this study. Our results show that Artifical Neural Network modeling is able to predict the energies for these van der Waals interactions.

A new ionic macrocycle Schiff base compound was synthesized and characterized by various analytical and spectral methods. Its chemo-sensor behavior toward various anions was investigated. It only exhibited high sensitivity and selectivity toward S^2- ion. It could be prepared into test paper strips for visual detection of S^2- ion.

Synopsis: A novel catalytic platform (Cu@PCT@CNT) was prepared by anchoring copper on poly[3-(carboxypropy)thiophene-2,5-diyl]-modified multi-walled carbon nanotubes. The catalytic applicability was successfully demonstrated in Cu-catalyzed azide−alkyne cycloaddition, leading to the desired 1,4-disubstituted 1,2,3-triazoles in satisfactory results.

Rationales for the pH-triggered fluorescence switching in an aryl hydrazone-based dye in a polar solvent are provided using reliable quantum-chemical calculations.

For the first time in this study, the electrochemical properties of Benzo[k]Fluorenthene were investigated using a glassy carbon electrode. A new electroanalytical method has been proposed for the first time to quantify Benzo[k]Fluorenthene, an important member of polycyclic aromatic hydrocarbons. In addition, the chromatographic and spectroscopic properties of Benzo[k]Fluorenthene were examined, and the results obtained were compared with the electroanalytical method.

A pyrene-based amphiphilic probe has been synthesized, which can form a thixotropic hydrogel in the aqueous medium. The biocompatible hydrogel was involved in the thermoresponsive, sustainable delivery of two anticancer drugs, Doxorubicin (DOX) and Mitoxantrone (MT). Moreover, the DOX-loaded hydrogel could kill cancer cells more efficiently than the free drug.

A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins.

The hydrophobicity-induced alterations of water structural and dynamical properties are investigated using solvation shell decomposition. We observe the slower relaxation of selected water molecules staying longer time in methane first solvation shell. We find enhanced structural order in the methane first solvation shell and some dangling water molecules.

SYNOPSIS An efficient, eco-friendly, and recyclable Indion 190 catalyst was used to prepare novel benzoxazole derivatives of various aldehydes and o-aminocardanol under ultrasonic irradiation (US). A short reaction time, higher yields, easy workup, and tolerability toward the variety of functional groups are the present method's key advantages, which give economic and ecological rewards.

The DABCO-mediated reaction of nitroalkylideneoxindoles with alkylidenemalononitriles provides [3+2] annulation products with high regio- and stereoselectivity. The reaction involves a cascade γ-selective intermolecular vinylogous Michael addition and an intramolecular Michael addition and leads to dispiro-bis-oxindoles bearing three contiguous chiral centers. DFT calculations support the experimental results.

Synopsis: Metal complexes containing ligand β-keto carboxylic acid and europium metal were synthesized. The synthesized complexes were characterised through NMR, IR spectroscopy. The high thermal stability of complexes was determined through TGA data. Photoluminescent properties were studied through emission, excitation and decay time. The synthesized complexes lie in red region of the CIE graph.

Density functional theory (DFT) based computation predicts the presence of a planar tetracoordinate boron (ptB) in the global minimum energy structures of BSi_nGe_4−n⁺ (n = 0−2) systems. The systems are kinetically stable and show σ- and π- electronic delocalization.