In order to look for the origins of tautomeric preferences in neutral creatinine in vacuo, we examined prototropic conversions for model azoles, namely mono-hydroxy and mono-amino imidazoles, and also for their selected 1-methyl derivatives. All poss...
In the flames during low-pressure combustion, not only a rich variety of fullerenes but also many reactive intermediates can be produced (e.g., carbene, CH2) that are short-lived and cannot be stabilized directly under normal circumstances. These int...
The chlorinated ethanoanthracenes: 4,5,12- and 1,8,12-(trichloro-9,10-dihydro-9,10-ethanoanthracene-12-carbonitriles) (1 and 2), which are regioisomers, were synthesized and characterized using nuclear magnetic resonance (1H- and 13C-NMR) and infrare...
Glycerol monooleate (GMO), casein and whey proteins are surfactants that can stabilize emulsion systems. This study investigates the impact of instantized GMO powders on creaming stability and oxidative stability in protein-stabilized emulsions. Mode...
To drive the synthesis of metallo-supramolecular assemblies (MSAs) and to fully exploit their functional properties, robust computational tools are crucial. The capability to model and to rationalize different parameters that can influence the outcom...
The positional arrangement of BN and CC units in B6C6N6 cyclic nanorings profoundly influences their stability, electronic structure, optical response, and reactivity. Here, we comparatively investigate eight positional isomers (C1–C8) using DF...
Nerolidol (REL), a sesquiterpene with cis and trans isomers, exhibits diverse bioactive and sensory properties. In this study, we integrate single-crystal X-ray diffraction (SC-XRD), molecular docking, molecular dynamics (MD) simulations, and MM/GBSA...
Addressing the inherent trade-off between energy content and safety remains a long-standing priority in the field of energetic materials. In this work, we employed a straightforward isomer design strategy, synthesizing a structural isomer of 4-amino-...
Inter- and intra-molecular proton-transfers between functional groups in nucleobases play a principal role in their interactions (pairing) in nucleic acids. Although prototropic rearrangements (intramolecular proton-transfers) for neutral pyrimidine...
The reaction of 4-hydroxyquinazoline (4HQZ) with aqueous solution of nitric acid afforded the corresponding quinazolinone-nitrate (4HQZN) complex in very good yield. The crystal structure of 4HQZN was determined and its structural and supramolecular...
Cis/trans isomerization of amide bonds is a key step in a wide range of biological and synthetic processes. Occurring through C-N amide bond rotation, it also coincides with the activation of amides in enzymatic hydrolysis. In recently described QM s...
Background/Objectives: Flavonoids are widely used as lead structures in drug discovery, and their pharmacological and metabolic properties are strongly influenced by structural features such as positional isomerism. This study aimed to compare the me...
The present work deals with the computational study of HC3N
Food supplements based on saffron (Crocus sativus L.) dried stigma extracts are widely consumed due to their multiple bioactive properties. Saffron extract (SE) standardization is of crucial importance, as it determines the reproducibility of the pro...
Keto-enol prototropic conversions for carbonyl compounds and phenols have been extensively studied, and many interesting review articles and even books appeared in the last 50 years. Quite a different situation takes place for derivatives of biologic...
This research aimed to explore the influence of climate factors, especially in the three weeks prior to harvest, on the reaction of key phytonutrients in industrial tomatoes used for juice thermal processing and their stability. The cultivation was p...
Over the past three decades, carbon nanotubes and fullerenes have become remarkable objects for starting the implementation of new models and technologies in different branches of science. To a great extent, this is defined by the unique electronic a...
Lysergic acid diethylamide (LSD) analogs, often referred to as new psychoactive substances, are synthesized to mimic controlled substances while evading drug regulations. This study emphasizes the challenges of identifying these compounds, particular...
The relative position of the oxime group within pharmaceutically relevant pyridinium oximes is a pivotal factor that governs their intrinsic physicochemical properties and their biological reactivity. However, studies providing in-depth, molecular-le...
Complex salts [1H]X and [1H](XA)0.5·2MeOH, and co-crystals [1H]X·0.5VA (X = chloride or bromide, XA = chloranilate or bromanilate, VA = o-vanillin azine), comprising [MoO2(HL)(MeOH)]+ ([1H]+) cation (H2L = 3-methoxysalicylaldehyde isoni...
Vitamin E, a collection of lipophilic phenolic compounds based on chroman-6-ol, has a rich and fascinating oxidative chemistry involving a range of intermediate forms, some of which are proposed to be important in its biological functions. In this re...