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.