The regioselectivity of the Claisen rearrangement with different meta-substituted and meta- and para-substituted allyl phenyl ethers was investigated. The main results were that in meta-substituted Claisen rearrangements the regioselectivity depends...
This study designed and synthesised a meta-amide-substituted dianiline monomer (m-DABA) as a stereoisomer of DABA, a previously investigated para-amide-substituted dianiline monomer. This new monomer was polymerised with pyromellitic dianhydride (PMD...
To study the influence of intra- and intermolecular interactions on properties of the nitro group in para-substituted nitrobenzene derivatives, two sources of data were used: (i) Cambridge Structural Database and (ii) quantum chemistry modeling. In t...
10,10′-dibromo-9,9′-bianthracene undergoes efficient Heck coupling with a series of para-substituted styrenes in the presence of a simple palladium-based catalytic system. The reaction proceeds with complete regio- and stereoselectivity....
The coordination modes of several para-substituted benzoates towards a copper(II) center is investigated in the presence of α-diimines. The coordination environment of the metal ion also includes nitrogen atoms from 1,10-phenanthroline (phen) o...
A para-substituted 1,10-phenanthroline ligand, 2-(4-methylphenoxy)-1,10-phenanthroline (L24), was synthesized and structurally characterized. Complexes with Eu3+, Tb3+, Sm3+, and Dy3+ were obtained in a 2:1 ligand-to-metal ratio and analyzed using si...
Unique tunable aryl-imidazolium magnetic ionic liquids with dual functions as a solvent–catalyst and dual Brønsted–Lewis acidity (B-L MILs) are applied for Friedel–Crafts alkylation without additional solvents. The catalytic...
The focus of pKa calculations has primarily been on stable molecules, with limited studies comparing radical cations and stable cations. In this study, we comprehensively investigate models with implicit solvent and explicit water molecules, direct a...
Hybrid donor extractants are a promising class of compounds for the separation of trivalent actinides and lanthanides. In this paper, we present a new ligand from the bipyridyl-dicarboxylic acid diamide family—N,N’-diethyl-N,N’-bis(2,4,5-trimethylphe...
Penaeus sp. shells (shrimp) were used to extract chitosan using acid and basic treatments, which were characterized by IR spectroscopy, Raman spectroscopy, potentiometric titration, and elemental analysis. The degrees of deacetylation were determined...
Since the optically active quinuclidin-3-ol is an important intermediate in the preparation of physiologically or pharmacologically active compounds, a new biocatalytic method for the production of chiral quinuclidin-3-ols was examined. Butyrylcholin...
Tonsil Actisil FF, a commercial bentonitic clay, promotes the formation of a series of electrophilic-aromatic-substitution products from para-methoxybenzyl acetate in carbon disulfide. The molecules obtained correspond to linear isomeric dimers, trim...
Through the implementation of a one-pot strategy, five examples of non-symmetrical [N,N-diaryl-11-phenyl-1,2,3,7,8,9,10-heptahydrocyclohepta[b]quinoline-4,6-diimine]iron(II) chloride complexes (aryl = 2,6-Me2Ph Fe1, 2,6-Et2Ph Fe2, 2,6-i-Pr2Ph Fe3, 2,...
Purpose: An innovative eyedrop formulation based on a combination of 0.2% hyaluronic acid and 0.001% hydrocortisone sodium phosphate (Idroflog®, Alfa Intes, Italy; HAC eyedrops) was granted a European Patent in 2016 and has been available on the...
The relationship between the electrophilicity ω index and the Hammett constant σp has been studied for the [2+3] cycloaddition reactions of a series of para-substituted phenyl azides towards para-substituted phenyl alkynes. The electrophilicity ω ind...
Unsubstituted (2E)-N-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide and six other ortho- or para-halogen-substituted anilides of 2-(trifluoromethyl)cinnamic acid were prepared. As the benzene nucleus of cinnamic acid itself is substituted in C(2)...
Nucleic acids that change their properties upon photo-irradiation could be powerful materials for molecular sensing with high spatiotemporal resolution. Recently, we reported a photo-isomeric nucleoside bearing azobenzene at the C5 position of 2'-de...
Changes in the molecular structure of synthetic cathinones has led to an increase in the number of novel emerging drugs in the illicit drug market at an unprecedented rate. Unfortunately, little is known about the neuropsychopharmacology of recently...
Porphyrinoid-based photodynamic inactivation (PDI) provides a promising approach to treating multidrug-resistant infections. However, available agents for PDI still have optimization potential with regard to effectiveness, toxicology, chemical stabil...
A new class of roof-shaped dibenzobarrelenemaleimide derivatives was prepared by the condensation of a bridged maleic anhydride with amines. A para-substituted bifunctional derivative was proven to be a 1:2 complex with acetone by an X-ray crystallog...
A series of aromatic aldehydes was examined as substrates for salivary aldehyde dehydrogenase (sALDH) and the recombinant ALDH3A1. Para-substituted benzaldehydes, cinnamic aldehyde and 2-naphthaldehydes were found to be excellent substrates, and kine...
The cyclin-dependent kinase inhibitor, CAN508, was protected with di-tert-butyl dicarbonate to access the amino-benzoylated pyrazoles. The bromo derivatives were further arylated by Suzuki-Miyaura coupling using the XPhos Pd G2 pre-catalyst. The coup...
η6-Coordination catalysis has emerged as an effective strategy for activating electron-rich (hetero)arenes toward nucleophilic substitution. Recent experimental studies on Ru(II)-catalyzed amination of aminopyridines revealed a striking ortho&nda...
Eleven new 2-styrylbenzothiazole-N-oxides have been prepared by aldol – type condensation reactions between 2-methylbenzothiazole–N-oxide and para-substituted benzaldehydes. Compounds with cyclic amino substituents showed typical push-pull molecule p...
The aqueous basic systems NiSO4·6H2O/K2S2O8 (pH = 14) and NiSO4·6H2O/KBrO3 (pH = 11.5) were investigated for the catalytic conversion of benzyl alcohol and some para-substituted benzyl alcohols to their corresponding acids in 75–9...
Тhe adequacy of chemical property predictions strongly depends on the structure representation, including the proper treatment of the tautomeric and isomeric forms. A combination of an in-house developed open-source tool for automatic generation of t...
Three different alkyne-terminated aggregation-induced emission molecules based on a para-substituted di-thioether were attached to the surface of ultrasmall gold nanoparticles (2 nm) by copper-catalyzed azide–alkyne cycloaddition (click chemist...
Novel metal-free and Mg(II) [3/4-(3,4-dicyanophenoxy)phenoxy]-substituted phthalocyanines were obtained and characterized using NMR, IR, UV-vis spectroscopy, and mass spectrometry. This substitution provided compounds with good solubility in organic...
Three Ir(III) complexes 1–3 were synthesized using phenyl-modified 2-phenylpyridine derivatives as the cyclometalating ligands. All complexes exhibited aggregation-induced phosphorescence emission (AIPE) in CH3CN/H2O, which facilitated highly s...
We present the linear response function of bond-orders (LRF-BO) based on a real space integration scheme for molecular systems. As in the case of the LRF of density, the LRF-BO is defined as the response of the bond order of the molecule for the virt...
Bis(acetoxy)iodobenzene and related acyloxy derivatives of hypervalent I(III) were studied by variable temperature solution-state 17O-NMR and DFT calculations. The 17O-NMR spectra reveal a dynamic process that interchanges the oxygen atoms of the acy...
In this study a series ofnew1-(2-aryl-5-phenethyl-1,3,4-oxadiazol-3(2H)-yl)ethanones 2a-e was synthesized by the cyclization of imines 1a-e using acetic anhydride. The products were evaluated for anti-bacterial and anti-fungal activity. Among the new...
A series of new bidentate N,S-ligands—aziridines containing a para-substituted phenyl sulfide group—was synthesized and evaluated in the Pd-catalyzed Tsuji–Trost reaction and addition of diethylzinc and phenylethynylzinc to benzaldehyde. A high enant...
Four 2-arylbenzimidazoles (aryl = 4-Br-phenyl (1), 3-Br-phenyl (2), 4-I-phenyl (3), 3-I-phenyl (4)) were synthesized and characterized by 1H, 13C{1H} NMR, UV–Vis spectroscopy and single-crystal X-ray diffraction. Both pairs of benzimidazoles be...
Two approaches to the synthesis of para-menthene epoxide ((1S,5S,6R)-4) are developed. The first approach includes a reaction between chlorohydrin 7 and NaH in THF. The second involves the formation of epoxide in the reaction of corresponding diaceta...
The photochemical reaction of N-methyl-1,2,4-triazoline-3,5-dione (MeTAD) with benzene is known to lead to a Diels–Alder cycloaddition product when conducted at low temperatures (i.e., <−60 °C). This reactivity has been exploited r...
The mono ortho-bromination of phenolic building blocks by NBS has been achieved in short reaction times (15–20 min) using ACS-grade methanol as a solvent. The reactions can be conducted on phenol, naphthol and biphenol substrates, giving yields of &g...
The coagulating properties of wood vinegar from para rubber wood, bamboo, and coconut shell used as a substitute for acetic acid in the production process of natural rubber (NR) sheets were investigated and considered. For the dirt and volatile conte...
Ferrocenediyl systems offer a motif that incorporates multiple functionality and redox-active centers, enabling these units to be used as molecular scaffolds in linear and cyclic compounds. Herein, we discuss a new modular methodology for the synthes...
Vanillyl alcohol oxidase (VAO) and eugenol oxidase (EUGO) are flavin-dependent enzymes that catalyse the oxidation of para-substituted phenols. This makes them potentially interesting biocatalysts for the conversion of lignin-derived aromatic monomer...
The synthesis of the products of the 1,3-propanesultone ring opening during its interaction with amides of pyridinecarboxylic acids has been carried out. The dependence of the yield of the reaction products on the position (ortho-, meta-, para-) of t...
Iodosilarene derivatives (PhIO, PhI(OAc)2) constitute an important class of oxygen atom transfer reagents in organic synthesis and are often used together with iron-based catalysts. Since the factors controlling the ability of iron centers to catalyz...
Knoevenagel condensation of 2-(benzothiazol-2-ylthio) acetonitrile (2) with either furan-2-carbaldehyde or thiophene-2-carbaldehydes leads to E-isomers 4a–b exclusively, while the condensation of the compound 2 with benzaldehyde or para-substituted b...
Nitroxyl shows a unique biological profile compared to the gasotransmitters nitric oxide and hydrogen sulfide. Nitroxyl reacts with thiols as an electrophile, and this redox chemistry mediates much of its biological chemistry. This reactivity necessi...
Transition-metal-catalyzed nitrene transfer reactions are typically performed in organic solvents under inert and anhydrous conditions due to the involved air and water-sensitive nature of reactive intermediates. Overall, this study provides insights...
The effect of the structure of promising antioxidant agents with prospective medical use, i.e., unsubstituted and para-substituted annelated triazinylacetic acid hydrazides, on their melting points, thermal stabilities, pyrolysis and oxidative decomp...
α-Aminophosphonates are organophosphorus compounds with an obvious similarity with α-amino acids. Owing to their biological and pharmacological characteristics, they have attracted the attention of many medicinal chemists. α-Aminoph...
Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X=NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. Th...
The therapy of neuroblastoma relies, amongst other things, on administering chemotherapeutics and radioactive compounds, e.g., the (meta-iodobenzyl)guanidine [131I]mIBG. For special applications (conditioning before stem cell transplantation), busulf...
In this study, a series of twenty-five ring-substituted 4-arylamino-7-chloroquinolinium chlorides were prepared and characterized. The compounds were tested for their activity related to inhibition of photosynthetic electron transport (PET) in spinac...
of 5