The computation of the rotation barriers of the methyl groups (Me) of tribromomesitylene (TBM) crystals has been carried out. Experimentally, the barriers of the three Me groups of TBM are found to be high and different. These groups do not experienc...
We discuss the problematic terminology of “noncovalent interactions” as commonly applied to hydrogen bonds, rotation barriers, steric repulsions, and other stereoelectronic phenomena. Although categorization as “noncovalent” s...
This study investigated the hydraulic characteristics of a self-rotating flood barrier (SRFB) by performing laboratory experiments. The SRFB is proposed as a secure solution to withstand both waves and sudden water level rise, thereby protecting the...
The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets.Also, the effect of the ZPE on rotational barrier was...
N-Benzhydrylformamides are pharmacologically active compounds with anticonvulsant, enzyme-inducing, antihypoxic, and other types of biological activity. The conformational behavior of benzhydrylformamides is determined to a great extent by the presen...
The uncertain service life of thermal barrier coatings (TBCs) imposes constraints on their secure application. In addressing this uncertainty, this study employs the Monte Carlo simulation method for reliability evaluation, quantifying the risk of TB...
The rapid development of hydrogen fuel cells has been paralleled by increased demand for lightweight type IV hydrogen storage vessels with high hydrogen storage density, which raises the performance requirements of internal plastic liners. An appropr...
The microwave spectrum of 3,5-dimethylanisole was recorded using a pulsed molecular jet Fourier transform microwave spectrometer, covering the frequency range from 2.0 to 26.5 GHz. Splittings from internal rotations of the syn-m and anti-m-methyl gro...
The formation of the F3B–NH3 supermolecule by chemical interaction of its fragment parts, BF3 and NH3, and the dynamics of internal rotation about the ‘B–N’ bond have been studied in terms of parameters provided by the molecular orbital and density f...
The design and synthesis of analogs of natural products can be a valuable source of medicinal preparations for the pharmaceutical industry. In the present study, the structural elucidation of eleven derivatives of 2,4-dihalogeno substituted synthetic...
Studies of the rotational barrier energy of the amide bond using quantum computing and nuclear magnetic resonance (NMR) are focused mainly on its use as a model of the peptide bond. The results of these studies are valuable not only in terms of the f...
The structure and properties of 1,3-phenylenediboronic acid are reported. Molecular and crystal structures were determined by single crystal as well as by powder X-ray diffraction methods. Acidity constant, thermal behavior, and NMR characterization...
Rotational barrier energy studies to date have focused on the amide bond of aromatic compounds from a kinetic perspective using quantum calculations and nuclear magnetic resonance (NMR). These studies provide valuable information, not only regarding...
3-(2-Chlorobenzylidene)-5-(p-tolyl)furan-2(3H)-one (1), C18H13ClO2, crystallizes with Z = 8 and Z′ = 2, and the structure at 100 K has orthorhombic (Pna21) symmetry. Each kind of molecule takes part in π–π stacking interactions to form infinite chain...
Super-statins are synthetic inhibitors of 3-hydroxy-3-methylglutaryl-coenzyme A reductase, which is the rate-limiting enzyme responsible for the biosynthesis of cholesterol. All of the super-statins with a C=C double bond spacer between the heterocyc...
Ketoprofen is a representative of the group of non-steroidal anti-inflammatory drugs widely used in modern medical therapy. The intramolecular dynamics of ketoprofen are of particular importance, since the mobility of its main structural fragments is...
The reactions of electron-rich organosilicon compounds 1,4-bis(trimethylsilyl)-1,4-diaza-2,5-cyclohexadiene (1), 2,3,5,6-tetramethyl-1,4-bis(trimethylsilyl)-1,4-diaza-2,5-cyclohexadiene (2), and 1,1′-bis(trimethylsilyl)-1,1′-dihydro-4,4&p...
Five different 2,4-difluorobenzamide derivatives were synthesized and fully characterized by 1H/13C/19F/2D NMR spectroscopy using DMSO-d6 as solvent and MS. All compounds occur as rotation conformers resulting from the partial amide double bond with...
This study introduces a novel approach for enhancing the transdermal permeability of ibuprofen through the skin by utilising a rotating magnetic field (RMF). The core objective is to systematically evaluate the influence of a 50 Hz RMF on ibuprofen&r...
This study assessed problems associated with irrigation water provisions and the potential barriers to the adaptation of the interventions (soil moisture sensors, on-farm water storage facilities and the drip method) under rotational canal water dist...
In order to understand the structure-property relationship, SPR, an energy-partitioning quest for the origin of the barrier to the internal rotation of two iso-structuralmolecules, hydrogen peroxide, H2O2, and fluorine peroxide, F2O2 is performed. Th...
This article compares different production, economic, and selected environmental aspects of agroforestry systems in a standard (alley cropping) and a newly proposed design with fast-growing trees grown in short-rotation coppice. Our models of agrofor...
We review experimental results obtained with broadband dielectric spectroscopy concerning the relaxation times and activation energies of intramolecular conformational relaxation processes in small-molecule glass-formers. Such processes are due to th...
In this work, the solution conformations of seventeen 3,7-diacyl bispidines were studied by means of NMR spectroscopy including VT NMR experiments. The acyl groups included alkyl, alkenyl, aryl, hetaryl, and ferrocene moieties. The presence of syn/an...
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...
Atropisomers, i.e., stereoisomers that are distinct because their free rotation about a single bond is hindered by steric interactions between nearby bulky groups or by electrostatics, may interact with their surroundings in different ways, and may a...
11H-Indeno[1,2-b]quinoxalin-11-one oxime (IQ-1) and tryptanthrin-6-oxime are potent c-Jun N-terminal kinase 3 (JNK-3) inhibitors demonstrating neuroprotective, anti-inflammatory and anti-arthritic activity. However, the stereochemical configuration o...
N-N atropisomers represent a useful class of compounds that has recently received important attention from many research groups. This article presents an in-depth analysis of the energy barrier needed for the racemization process of atropoisomeric hy...
The gas-phase structures of the fruit ester methyl hexanoate, CH3-O-(C=O)-C5H11, have been determined using a combination of molecular jet Fourier-transform microwave spectroscopy and quantum chemistry. The microwave spectrum was measured in the freq...
The fluidic barrier in centrifugal microfluidic platforms is a newly introduced concept for making multiple emulsions and microparticles. In this study, we focused on particle generation application to better characterize this method. Because the phe...
The structure and interactions of oxygenated aromatic molecules are of atmospheric interest due to their toxicity and as precursors of aerosols. Here, we present the analysis of 4-methyl-2-nitrophenol (4MNP) using chirped pulse and Fabry–P&eacu...
The rotational spectrum of phenyl acetate, CH3COOC6H5, is measured using a free jet absorption millimeter-wave spectrometer in the range from 60 to 78 GHz and two pulsed jet Fourier transform microwave spectrometers covering a total frequency range f...
Molecular motors convert light and thermal energies into mechanical work, offering good opportunities to design novel molecular devices. Among them, molecular motors alternate a photoisomerization and a thermal helix inversion to achieve unidirection...
We demonstrate that the evolution of superflows in interacting persistent currents of ultracold gases is strongly affected by symmetry breaking of the quantum vortex dynamics. We study counter-propagating superflows in a system of two parallel rings...
A series of OLED-relevant compounds, consisting of 1,3,5-triazine core linked to various aromatic arms by amino group, has been synthesized and characterized. The studied compounds exist in solution as a mixture of two conformers, a symmetric propell...
Effectively regulating the rotary motions of molecular rotors through external stimuli poses a tremendous challenge. Herein, a new type of molecular rotor based on azobenzene-strapped mixed (phthalocyaninato)(porphyrinato) rare earth triple-decker co...
Magnetic tunnel junctions (MTJs) are pivotal for spintronic applications such as magneto resistive memory and sensors. Two-dimensional van der Waals heterostructures offer a promising platform for miniaturizing MTJs while enabling the twist-angle eng...
Protein synthesis by the ribosome is coordinated by an intricate series of large-scale conformational rearrangements. Structural studies can provide information about long-lived states, however biological kinetics are controlled by the intervening fr...
An investigation of the relationship between the microstructure parameters and thermomechanical properties of epoxy resin can provide a scientific basis for the optimization of epoxy systems. In this paper, the thermomechanical properties of diglycid...
Four different plastics were tested: potato starch based plastic (TPS-P)–BIOPLAST GF 106/02; corn starch based plastic (TPS-C)–BioComp BF 01HP; polylactic acid (polylactide) plastic (PLA)—BioComp BF 7210 and low density polyethylene, trade name Malen...
Orbital Angular Momentum (OAM) of light is generating growing interest within the scientific community. This entry reviews the origins and applications of OAM. It is the counterpart of linear momentum for systems in rotation. The general expression o...
The potential energy surface for internal rotation about the phosphorus–phosphorus bond was calculated at the PCMDCM/B3LYP/6-311++G(d,p) computational level for a set of eight symmetrical, unsymmetrical and P-stereogenic diphosphines; H4P2, Me4P2, (C...
The rotational spectrum of 2′-hydroxyacetophenone has been recorded and assigned for the first time using a Stark-modulated free-jet absorption millimeter-wave (FJ-AMMW) spectrometer in the 59.6–74.5 GHz frequency range. The most stable c...
The microwave spectrum of 2-methylthiophene was recorded in a frequency range from 2 to 26.5 GHz using a molecular-jet Fourier transform microwave spectrometer with a Fabry–Pérot type resonator chamber and coaxial arrangement of the reso...
The rotational spectra of the 1:1 complex formed by acrolein and methanol and its deuterated isotopologues have been analyzed. Two stable conformations in which two hydrogen bonds between the two moieties are formed were detected. The rotational line...
The dynamics of 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a t...
We systematically explore the potential energy surface of the B3Al4+ combination of atoms. The putative global minimum corresponds to a structure formed by an Al4 square facing a B3 triangle. Interestingly, the dynamical behavior can be described as...
It is well known that a sequence of two non-collinear Lorentz boosts (pure Lorentz transformations) does not correspond to a Lorentz boost, but involves a spatial rotation, the Wigner or Thomas–Wigner rotation. We visualize the interrelation between...
Methylfurans are methylated aromatic heterocyclic volatile organic compounds and primary or secondary pollutants in the atmosphere due to their capability to form secondary organic aerosols in presence of atmospheric oxidants. There is therefore a si...
The tribological performance of a novel nonmetallic composite casing coating is investigated under dry wear conditions and different side loads and rotational speeds. The coating is composed of a short-glass-fiber-reinforced epoxy matrix with silicon...
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