Using density functional theory (DFT) methods, we analyze the adsorption of acetylene and ethylene on the Si(001) surface in an unusual bond insertion mode. The insertion takes place at a saturated tetravalent silicon atom and the insight gained can...
In the present study, 2-bromo-4-chlorophenyl-2-bromobutanoate (3) was synthesized via the reaction of 2-bromo-4-chlorophenol with 2-bromobutanoyl bromide in the presence of pyridine. A variety of 2-bromo-4-chlorophenyl-2-bromobutanoate derivatives (5...
In our recent work, we revisited C–H and C–C bond activation in rhodium (I) complexes of pincer ligands PCP, PCN, PCO, POCOP, and SCS. Our findings indicated that an η3-Csp2Csp3H agostic intermediate acts as a common precursor to both...
This study explores the chemical composition and synergistic anti-fungal properties of essential oils from the aerial parts of Satavari (Asparagus racemosus Willd.), Dill (Anethum graveolens L.), and lemongrass (Cymbopogon citratus Stapf), along with...
The electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. The...
To gain insight into the effect of Si/C arrangement on the molecular framework of strained polyhedral compounds, dodecahedrane analogues containing equal numbers of carbon and silicon (Si/C equally mixed dodecahedrane analogues) were investigated usi...
β-Lactams are key scaffolds in synthetic and medicinal chemistry, valued for both therapeutic relevance and synthetic utility. Classical ketene-imine [2+2] cycloadditions often employ stabilized aryl ketenes, which display reduced reactivity and...
A variety of novel 5-aryl thiophenes 4a–g containing sulphonylacetamide (sulfacetamide) groups were synthesized in appreciable yields via Pd[0] Suzuki cross coupling reactions. The structures of these newly synthesized compounds were determined using...
The dopamine D4 receptor (D4R) is a promising therapeutic target in widespread diseases, and the search for novel agonists and antagonists appears to be clinically relevant. The mechanism of binding to the receptor (R) for antagonists and agonists va...
We investigated the geometry and electronic structure of the oxygen-bridged dicopper complex [CuII2(NH3)4O2]2+ and discussed how different DFT methods and basis sets, including dispersion corrections and dielectric media, affect the predicted structu...
The Hippo pathway is an important signaling pathway modulating growth control and cancer cell proliferation. Dysregulation of the Hippo pathway is a common feature of several types of cancer cells. The modulation of the interaction between yes-associ...
High-entropy alloys (HEA) are a group of modern, perspective materials that have been intensively developed in recent years due to their superior properties and potential applications in many fields. The complexity of their chemical composition and t...
In this work, we described the synthesis of 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate by reacting 5-bromofuroic acid with methylparaben in the incorporation of DCC/DMAP (Steglich esterification) as coupling agents. Later on, we subsequentl...
Chalcogen-nitrogen chemistry deals with systems in which sulfur, selenium, or tellurium is linked to a nitrogen nucleus. This chemical motif is a key component of different functional structures, ranging from inorganic materials and polymers, to rati...
A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio m...
Geometric and electronic structure changes in the copper (Cu) centers in bilirubin oxidase (BOD) upon a four-electron reduction were investigated by quantum mechanics/molecular mechanics (QM/MM) calculations. For the QM region, the unrestricted densi...
This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one. The study em...
The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), was identified as the pathogenic cause of coronavirus disease 2019 (COVID-19). The RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 is a potential target for the tr...
The RAS gene family is one of the most frequently mutated oncogenes in human cancers. In KRAS, mutations of G12D and G12C are common. Here, 52 iridoids were selected and docked against 8AFB (KRAS G12C receptor) using Sotorasib as the standard. As per...
Based on the crystal structure analysis, the overlap integral between the frontier molecular orbitals of adjacent F8CuPcs in the one-dimensional chain is estimated: the overlap integral between the lowest unoccupied molecular orbitals is 5.4 × 10−3,...
Janus-type triskelion-shaped fluorophores comprising coumarins bearing various electron-donating substituents (1aad, 1add, 1ccd, and 1cdd) were successfully synthesized via an intramolecular Ullmann coupling. Density functional theory (DFT) calculati...
In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivativ...
Checkpoint kinases 1 and 2 (CHK1 and CHK2) are enzymes that are involved in the control of DNA damage. At the present time, these enzymes are some of the most important targets in the fight against cancer since their inhibition produces cytotoxic eff...
The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin was investigated through various experimental and theoretical methods. X-ray diffraction, Hirshfeld surface, experimental an...
Bighead carp (Hypophthalmichthys nobilis) is a key aquaculture species, with the head and its orbital fat being a commercially valuable product. To elucidate the molecular basis of growth variation, we performed comparative transcriptome analysis of...
We study the quantum chemical nature of the Lead(II) valence basins, sometimes called the lead “lone pair”. Using various chemical interpretation tools, such as molecular orbital analysis, natural bond orbitals (NBO), natural population a...
The aim of this work was to scrutinize the physiochemical properties of a new pyridazin-3(2H)-one derivative with potential pharmaceutical effectiveness via density functional theory (DFT) and molecular docking analysis. The compound 2-(2-(4-fluoroph...
We have successfully studied the charge transfer kinetics between carbon paste electrodes and dopamine using green synthesized rectangular monoclinic CuO nanoparticles (NPs) prepared by Alchemilla vulgaris leaves with the one-pot green synthesis meth...
In order to settle the issue of equivalence or non-equivalence of the two lone pairsof electrons on oxygen atom in water molecule, a quantum chemical study of the dipolecorrelation of the electronic structure of the molecule as a function of conforma...
An efficient and elegant method was developed for the preparation of substituted phenyl vinyl ketones using low-cost and commercially available ethyl chloroformate and diisopropylethylamine as reagents. This methodology was also applied to the synthe...
The dissociative ionization of molecular IBr in a near-infrared femtosecond laser field was investigated through the utilization of the DC-sliced ion imaging technique. Two pathways, denoted as (1, 0)a and (1, 0)b, were observed in the dissociation p...
In this paper, both methods (DFT and HF) were used in a theoretical investigation of 3-bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title compound have been optimized. Molecular electrostatic potential (MEP) was...
In this work, a novel compound N-(3-(4-methoxyphenyl)isoxazolin-5-yl)methylsaccharin has been synthesized. The molecular structure of the compound was determined using various spectroscopic techniques and confirmed by a single-crystal X-ray diffracti...
On the basis of the decolorization caused by the reaction of active oxygen species (AOSs) with methylene blue (MB), our group recently developed colorimetric indicators for hydroxyl radical (OH radical) by embedding MB in polymer thin films made of w...
A detailed study of positron impact elastic scattering from methane and silane is carried out using a model potential consisting of static and polarization potentials. The static potential for the molecular target is obtained analytically by using ac...
This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, NbmCn (m = 5, 6; n = 1–7), using density functional theory. Nb5C2 and Nb5C6 possess higher dissociation energies and second-...
Porphyrin and related tetrapyrrole chromophores underpin broad applications in photochemistry, photomedicine, catalysis, and functional materials, yet practical workflows that connect molecular design, geometry optimization, orbital-energy prediction...
The molecular pathogenesis of orbital lymphoproliferative disorders, such as immunoglobulin G4-related ophthalmic disease (IgG4-ROD) and orbital mucosa-associated lymphoid tissue (MALT) lymphoma, remains essentially unknown. Differentiation between t...
The ionization of ferrocene (Fc) remains an active topic of interest due to its complex, ulti-electron character. Accurate prediction of its first ionization potential (IP) requires methods that go beyond single-particle approximations, as Koopmans&r...
Two aminobenzoic acid based crystalline imines (HMBA and DHBA) were synthesized through a condensation reaction of 4-aminobenzoic acid and substituted benzaldehydes. Single-crystal X-ray diffraction was employed for the determination of structures of...
The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, Nb7Cn (n = 1–7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick g...
First-principle calculation analysis on electronic structures and molecular dynamics was performed to investigate the addition of gadolinium ion into a formamidinium lead iodine (FAPbI3) perovskite crystal for use in the application of photovoltaic d...
A novel single crystal of (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. The single crystal has been investigated using X-ray diffraction analysis. Hydroge...
A mechanistic study of the bimolecular nucleophilic substitution (SN2) reaction for halomethane CH3X (X = Cl, Br, or I) is approached by using symmetry principles and molecular orbital theory. The electrophilicity of the functionalized sp3–carbon is...
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations r...
Surface charge accumulation on epoxy insulators is one of the most serious problems threatening the operation safety of the direct current gas-insulated transmission line (GIL), and can be efficiently inhibited by the surface modification technology....
We have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is stron...
A highly efficient and versatile synthetic approach for the synthesis of 4-(pyren-1-ylmethyl)-1-(d-glycosyloxy) phthalazine nucleosides 11a,b, 13, β-S-nucleosides 16, 18, 20, and acyclo C-nucleosides 23a,b, 24, 25 and 27a–f was described a...
Phenolic acids exhibit structure-dependent vibrational responses governed by aromatic substitution, π-conjugation, oxygenated functional groups, and molecular environment. In this work, p-coumaric, caffeic, trans-ferulic, and gallic acids were inv...
Solvatochromic dyes are utilized in various chemical and biological media as chemical sensors. Unfortunately, there is no simple way to predict the type of solvatochromism based on the structure of the dye alone, which restricts their design and synt...
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