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This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between the structure and properties of heterocyclic inhibitors and how they interact with Fe (110) surfaces. Furan, pyrrole, thiophene, pyridine, pyridazine, pyrimidine, indole, benzofuran, carbazole, quinolone, isoquinoline, and imidazole are the chemicals that were looked at in this study. The DFT calculations provide important insights into various properties of the inhibitors, such as molecular structure, dipole moments, electrostatic potential maps, Reduced Density Gradient (RDG), UV spectroscopy, and thermal characteristics. Carbazole has the smallest energy difference (4.789 eV) and the highest softness (0.209 eV−1), It also has the most chemical activity, Furthermore, the Monte Carlo models demonstrate that these derivatives have favourable adsorption energies on the Fe (110) surface. Among them, carbazole shows significant inhibitory potential. The study confirms that the carbazole compound with the biggest negative adsorption energy (−95.495) actually has the smallest energy difference and fits with the MC simulation for adsorption on Fe (110) when it is not charged. Carbazole has much stronger adsorption than oxazole, showing how the structure of a molecule affects how well an inhibitor works. [ABSTRACT FROM AUTHOR]

Organometallics are chemical compounds that consist of carbon-metal linkages. They have emerged as a result of the combination of organic and inorganic chemistry and exhibit a stable metal-carbon bond in solution. These compounds possess properties that lie between those of ionic and covalent bonds, making them highly significant in various industries. The fact that organometallics are present in all living organisms further emphasises their importance. In this overview, we will explore general reactions, such as substitution and insertion reactions, as well as different techniques for creating organometallic complexes. Additionally, we will provide a brief synthesis review of various types of organometallic complexes, including carbonyls, hydrides, alkyls, carbenes, and carbines. Organometallic compounds find extensive applications in stoichiometric chemical processes in both research and industry. Moreover, they serve as catalysts to enhance these reactions, making them more than just theoretical compounds. For example, organotin compounds are widely used as fire retardants, polymers, medications, insecticides, and stabilizers for polyvinyl chloride. [ABSTRACT FROM AUTHOR]

Throughout history, metal-based coordination compounds have been used for medical purposes, including the treatment of various illnesses like cancer. Since the discovery of cisplatin in 1965, many other metal coordinating complexes have been developed and evaluated, involving metals such as platinum, iron, zinc, ruthenium, gold, silver, titanium, and copper. The goal behind these efforts is to create effective and safe medications. At the moment, there are a lot of studies talking about the use of cytostatic metal complexes, mainly on promising platinum- and non-platinum-based drugs in both preclinical and clinical trials. However, there is a lack of recent comprehensive studies that cover both the chemical and biological aspects of metal-based coordinating molecules in the context of cancer therapy. This review aims to provide a thorough analysis of the coordination chemistry of existing and innovative cytostatic substances. It will include a description of their design and synthesis, as well as a summary of the biochemical reactivity and physicochemical features of potential metal-containing complexes. [ABSTRACT FROM AUTHOR]

Schiff bases are a class of synthetic compounds that form when primary amines combine with aldehydes or ketones. These compounds are incredibly important across various fields, such as biology, catalysis, and optics, due to their diverse features. One notable aspect is their ability to form complexes with transition metals, which opens up a wide range of potential uses, particularly in human systems. In the human body, Schiff base metal complexes display a range of biological actions, including antibacterial, antifungal, anticancer, and antimalarial properties. The versatility of Schiff bases in reacting with different transition metals gives these complexes intriguing potential for addressing biological issues and treating diseases. This article explores various examples of Schiff bases, metal complexes, and their associated ligands, highlighting their usefulness in a variety of biological applications. The potential of Schiff base metal complexes as valuable agents in resolving medical difficulties and advancing biomedical research is emphasized. [ABSTRACT FROM AUTHOR]

This study investigates the functionalization of graphene nanotube (GNTs) conjugates with an amino compound called 1‐amino‐2‐hydroxy‐4‐naphthalene sulfonic acid (AHNSA‐GNTs). The study also evaluates the potential application of these conjugates in dyeing processes. The goal is to modify GNTs to enhance their interaction with dyes, thus improving the efficiency of dyeing textiles and the colorfastness of the resulting products. Multiple characterization methods, such as X‐ray diffraction (XRD), scanning electron microscopy (SEM), and atomic force microscopy (AFM) were used to get a better look at the composites. The findings of the study indicate that AHNSA‐GNTs composites improve dye retention on wool fibers, which leads to a reduction in the consumption of excess dye and water. Density Functional Theory (DFT) calculations were utilized to investigate the electronic properties and binding energies of the functionalized CNTs, providing insights into the molecular interactions between the CNTs and amino compounds. Overall, this study highlights the promising applications of graphene nanotubes in sustainable textile processes. Frontier molecular orbitals (FMOs) and global reactivity descriptors serve as key tools for understanding the stability and chemical reactivity of compounds. These tools were used to calculate FMOs and electronic parameters of compounds 1 and 2 at the B3LYP/6‐31G(d) level of theory. The study examined the highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) energy gap, which provides insights into molecular stability and reactivity. Various physical properties were derived from these calculations, including electron affinity (EA) and ionization potential (IP) to LUMO and HOMO energies. Compound 2 emerged as the most efficient electron donor, possessing the highest HOMO energy, while compound 1 excelled as the best electron acceptor with the highest LUMO energy. [ABSTRACT FROM AUTHOR]

This study comprehensively analyzes molecular properties for neutral and protonated forms of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights their shared bicyclic structures and biological relevance. Hirshfeld surface analysis reveals intricate interactions within the molecules, with color-coded regions indicating levels of proximity and potential hydrogen bonding. Noncovalent interactions and reduced density gradient analysis further elucidate the nature of interactions, encompassing van der Waals, steric, and hydrogen bonding. Topological parameters, examined through atom in molecule (AIM) analysis, emphasize the strength of hydrogen bonding within the molecules. Drug-likeness assessment underscores the compounds' alignment with drug-like attributes, driven by hydrogen bond donors, acceptors, and molecular weight. Natural bond order (NBO) analysis uncovers electron delocalization, bond order, and hybridization, elucidating interactions and stabilization energies. Nonlinear optical properties (NLO) analysis explores the potential for nonlinear optical phenomena, encompassing static dipole moment, polarizability, and hyper polarizability. The study delves into molecular orbitals and quantum chemical parameters, revealing insights into reactivity, electronegativity, ionization potential, and more. Protonation consistently influences these parameters, leading to shifts in energy levels, electronegativity, and reactivity. Collectively, this study provides a comprehensive understanding of molecular properties and interactions, offering valuable insights for potential applications and further research endeavors. [ABSTRACT FROM AUTHOR]

Quantum mechanical methods were used to investigate the corrosion inhibitor activities of tetraline and naphthalene compounds. In this study, some parameters were estimated, including, the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest occupied molecular orbital (ELUMO), the energy bandgap (E = ELUMO - EHOMO), and the dipole moment (µ). The aforementioned parameters give information about the corrosion efficiency of organic compounds. Furthermore, the density functional theory (DFT) was handled to determine the geometry of the molecules and electronic characteristics of the compounds. B3LYP/6-31G (d, p) was utilized to determine physical parameters such as hardness, softness (s), and electronegativity. We also evaluated quantum chemistry characteristics including the fraction of electrons transported (N) between the iron surface and our title compounds. This study also discusses which parameters have a significant linear relationship with inhibitory performance. The findings suggest that the behavior of organic-based corrosion inhibitors is correlated with the effectiveness of good corrosion inhibitors and the quantum chemical parameters measured from this process. As a result, the behavior of corrosion inhibitors can be determined without the need for an experiment. [ABSTRACT FROM AUTHOR]

Using the density functional method B3LYP/6-311G(d,p) calculations, the inhibitor activity of 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol tautomerism against corrosion of neutral copper surfaces has been investigated. Among the inhibitors tested, the 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol inhibitor has the inhibition performance for both forms (thiol and thione). Quantum chemical parameters that are correlated to the inhibition efficiency including highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital, (LUMO), energy bandgap (ΔE), electronegativity (χ), Hardness (ɳ), softness (σ), dipole moment (μ), the fraction of the electrons transferred (ΔE), and Total energy (TE) has been calculated. In addition, the adsorption of inhibitors on the neutral copper surface reveals that nitrogen adsorption is preferred over sulfur adsorption. The results show that the thione form has the highest inhibitor compared to the thiol form. [ABSTRACT FROM AUTHOR]

Chloroquine (CQ) and Hydroxychloroquine (HCQ) have a low safety margin and its toxic effects are closely related to the ingested dose. Both drugs were tested for reactivity under different conditions but still need to be understood. A thermodynamic and kinetic study with control the electronic properties also show the reaction of the molecule. In this study, theoretical calculations have been performed using Density Functional Theory (DFT) and Hartree-Fock (HF) to find the band gap energy and determine a suitable basis set. A computation based on B3LYP level was accomplished to obtain the geometrical structures for both CQ and HCQ molecules. Based on the B3LYP/6-31G(d,p) basis set, DFT measurements of frontier molecular orbitals and molecular electrostatic potentials have been implemented for both CQ and HCQ. The atomic charge distribution of nitrogen and oxygen is calculated for CQ and HCQ using DFT and HF on a basis set 6-31G**. Ab initio DFT with HF at 6-31G** basis set is performed for thermodynamic analysis for both CQ and HCQ structures. [ABSTRACT FROM AUTHOR]

Transition metal compounds (TMCs) provide the benefits of vast reserves, affordability, non-toxicity, and environmental friendliness, making them highly sought-after in recent times. Integrating transition metal salts into polymers may result in substantial enhancements in optical and electrical characteristics, making them appealing for many applications. Transition metal ions may display a range of electronic transitions, which enables the adjustment of absorption and emission spectra. This characteristic has significant value in applications such as light-emitting devices (LEDs) and sensors. The photoluminescence of polymers may be improved by the addition of transition metal salts, which results in light emission that is both more brilliant and more efficient. On the other hand, this is advantageous for screens and optoelectronic devices. The presence of transition metal salts in polymers may help to improve their optical stability, hence lowering the probability that the polymers will degrade or change color over time. When it comes to the performance of optical devices over the long run, this is quite essential. Elevating the electrical conductivity of polymers is possible via the use of transition metal salts. This is very helpful in the process of developing conductive polymers for use in applications such as electronic fabrics, organic solar cells, and flexible electronic devices. Transition metal salts can affect the electrical band structure of polymers, which enables the band gap of the material to be tuned. This is very necessary in order to maximize the amount of light that is absorbed by photovoltaic devices. Through having all these benefits, we conducted a review to find out the effects on polymeric materials. [ABSTRACT FROM AUTHOR]

Sensing technology is gaining attention and continuously advancing, making it a recommended element of individualized healthcare management. This is due to the powers exhibited by organometallic compounds, which are further enhanced by the field of bioengineering. Organometallic compounds have a wide range of biological activity and find uses in industrial and material science fields. Their unique ability to specifically target and overcome constraints faced by traditional counterparts makes them potential contenders for sensor technology. These compounds are highly sensitive to changes in their environment, allowing them to be utilized as sensors for detecting various chemicals or conditions. Additionally, the versatility of organometallic compounds enables their integration into different sensor platforms, making them suitable for environmental monitoring, medical diagnostics, and industrial quality control. This article provides a comprehensive summary of recent advancements in the design and synthesis of organometallic compounds, with a specific emphasis on their potential use as sensors. It also discusses the changes made to the structure, the processes used for functionalization, the incorporation of microfluidics, and the resulting impact on the materials’ sensing capabilities. These biologically derived methods align with sustainability goals and enhance the affordability, applicability, and effectiveness of sensing. [ABSTRACT FROM AUTHOR]

Kidney stone disease is a global concern, and its prevalence is increasing. The objective of this review is to provide a thorough analysis of the many analytical techniques used in the study of kidney stones and to investigate the significance of major and trace components in the development of kidney stone formation. The samples included organic (uric acid) and inorganic (calcium oxalate and carbonate apatite). To study kidney stone analysis methods like XRD, FTIR, SEM, and ICP-MS, a systematic literature review was conducted. The quantities and effects of main (calcium, oxalate, phosphate) and trace (magnesium, zinc, copper) elements in kidney stone development were also examined. The review shows that XRD and FTIR are best for evaluating kidney stone crystalline structure and content, whereas SEM gives rich morphological insights. Its trace element detection sensitivity makes ICP-MS unique. Calcium oxalate and calcium phosphate, the most common components, affect kidney stone development. Trace elements like magnesium prevent stone formation, whereas zinc and copper may encourage crystallisation. Results revealed significantly higher calcium levels in inorganic components compared to organic ones. Uric acid stones exhibited lower element content except for copper and selenium, likely originating from the liver. Carbonate apatite stones showed higher element concentrations, particularly magnesium, compared to calcium oxalate stones. Principal component analysis (PCA) identified three principal components, explaining 91.91 % of the variance. These components reflected specific co-precipitation processes of elements, with distinct distributions among different stone types. This variability in element content among stone types could serve as valuable guidance for patient dietary considerations. [ABSTRACT FROM AUTHOR]

Organometallic complexes, which include ligands such as carbon monoxide (CO), carbenes, alkyls, phenyls, p-bound alkynes, alkenes, cyclopentadienyls, and arenes, have been extensively utilized in fields like materials chemistry and catalysis. These complexes also offer opportunities for the development of new medications with unique modes of action. Specifically, we are interested in anticancer drugs that can enhance the effectiveness of platinum treatments, broaden their range of action, reduce adverse effects, and prevent resistance. The distinct physiochemical properties of organometallic complexes have made them valuable in homogeneous catalysis, including the production of lead compounds and therapeutic possibilities. Over the past 20 years, a small group of researchers worldwide has explored the medical applications of these compounds’ unique characteristics, such as their structural diversity, potential for ligand exchange, and redox and catalytic properties. The results have been remarkable, and it is anticipated that numerous other organometallic compounds will undergo clinical trials in the coming years in addition to those already underway. In this brief study, we outline the advantages that organometallic metal complexes have over coordination compounds and pure organic molecules. [ABSTRACT FROM AUTHOR]