Yttrium- and zirconium-decorated MgO-X (X = Y, Zr) nanoclusters as sensors for diazomethane (CHN) gas.

Diazomethane (CHN) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CHN@MgO (C1), CHN@YMgO (CY1), and CHN@ZrMgO (CZ1), in addition to pristine MgO nanocages.

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant.

Owing to the fact that the use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter of concern due to its persistence and potential harm to the environment and human health. Detecting and addressing DDVP contamination is crucial to protect human health and mitigate ecological impacts. Hence, this study focuses on harnessing the properties of fullerene (C60) carbon materials, known for their biological activities and high importance, to develop an efficient sensor for DDVP.

Investigation on the molecular, electronic and spectroscopic properties of rosmarinic acid: an intuition from an experimental and computational perspective.

Various drugs such as corticosteroids, salbutamol, and β2 agonist are available for the treatment of asthma an inflammatory disease and its symptoms, although the ingredient and the mode of action of these drugs are not clearly elucidated. Hence this research aimed at carrying out improved scientific research with respect to the use of natural product rosmarinic acid which poses minima, side effects. Herein, we first carried out extraction, isolation, and spectroscopic (FT-IR, H-NMR and C-NMR) investigation, followed by molecular modeling analysis on the naturally occurring rosmarinic acid extracted from .

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs.

Nanostructures such as nanosheets, nanotubes, nanocages, and fullerenes have been extensively studied as potential candidates in various fields since the advancement of nanoscience. Herein, the interaction between biguanides (BGN) and metformin (MET) on the modified covalent organic framework (COF), COF-B, and COF-Al was investigated using density functional theory at the ωB97XD/6-311+G (d, p) level of computation to explore a new drug delivery system. The electronic properties evaluation reveals that the studied surfaces are suited for the delivery of both drug molecules.

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D CaO Nanostructured Material.

In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO is a toxic gas that is associated with causing global warming, while SO and NO are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment.

Fluorocarbon-Functionalized Superhydrophobic Metal-Organic Framework: Enhanced CO Uptake via Photoinduced Postsynthetic Modification.

The design and synthesis of porous materials for selective capture of CO in the presence of water vapor is of paramount importance in the context of practical separation of CO from the flue gas stream. Here, we report the synthesis and structural characterization of a photoresponsive fluorinated MOF {[Cd(bpee)(hfbba)]·EtOH} () constructed by using 4,4'-(hexafluoroisopropylidene)bis(benzoic acid) (hfbba), Cd(NO), and 1,2-bis(4-pyridyl)ethylene (bpee) as building units. Due to the presence of the fluoroalkyl -CF functionality, compound exhibits superhydrophobicity, which is validated by both water vapor adsorption and contact angle measurements (152°).

Acetylene/Ethylene Separation and Solid-State Structural Transformation via [2 + 2] Cycloaddition Reactions in 3D Microporous Zn Metal-Organic Frameworks.

Purification of ethylene by removing acetylene from an ethylene/acetylene (99/1 v/v) mixture is a challenging task in the petrochemical industry. Our effort toward finding new porous materials that can selectively uptake acetylene resulted in two 3D metal-organic frameworks. Compound , {[Zn(-pda)(bpee)]} (-pda = -phenylenediacetate and bpee = 1,2-bis(4-pyridyl)ethylene) turned out to be a nonporous structure due to the presence of a bulky and rigid aromatic ring in the -pda ligand.

Polar functional groups anchored to a 2D MOF template for the stabilization of Pd(0) nps for the catalytic C-C coupling reaction.

A 2D porous MOF, {[Cu(1,2,3-btc)(bpe)(HO)]·HO} (1), has been synthesized using a mixed linker system. The structural determination showed non-coordinated carboxylate groups decorating the pore surface. The desolvated MOF (1a) with pendant carboxylate groups was used as a template for the stabilization of Pd nps (2-3 nm) and the resulting composite Pd(0)@1a showed efficient catalytic activity for the Suzuki-Miyaura C-C coupling reaction.