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This reprint reports advances in the topic of Deep Eutectic Solvents regarding their use as green alternatives in different chemical applications. Studies on the extraction/preconcentration processes of pharmacologically relevant molecules, structural spectroscopic studies, and application in gas purification studies are reported. Two relevant reviews are also published in the context of carbon dioxide conversion and their use in the chemistry of transformations. This reprint therefore aims to summarize some of the pertinent issues in DES chemistry through relevant literature references.
absorption --- biogas --- deep eutectic solvents --- siloxanes --- materials --- API formulation --- gas sorbents --- ionothermal synthesis --- organic synthesis --- eutectic mixtures --- hydrogen bond acceptor --- hydrogen bond donor --- design of experiments --- Tauc plot --- band gap energy --- renewable energy --- electrochemical conversion --- carbon dioxide reduction --- functionalized ionic liquids (ILs) --- carbon dioxide transformation --- quercetin --- Deep Eutectic Solvents --- extraction --- preconcentration --- DESs water dilutions --- RP-HPLC-UV --- UHPLC-MS/MS --- recovery
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This book describes the results of both theoretical and experimental research on many topical issues in intramolecular hydrogen bonding. Its great advantage is that the presented research results have been obtained using many different techniques. Therefore, it is an excellent review of these methods, while showing their applicability to the current scientific issues regarding intramolecular hydrogen bonds. The experimental techniques used include X-ray diffraction, infrared and Raman spectroscopy (IR), nuclear magnetic resonance spectroscopy (NMR), nuclear quadrupole resonance spectroscopy (NQR), incoherent inelastic neutron scattering (IINS), and differential scanning calorimetry (DSC). The solvatochromic and luminescent studies are also described. On the other hand, theoretical research is based on ab initio calculations and the Car–Parrinello Molecular Dynamics (CPMD). In the latter case, a description of nuclear quantum effects (NQE) is also possible. This book also demonstrates the use of theoretical methods such as Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Natural Bond Orbital (NBO), Non-Covalent Interactions (NCI) index, Molecular Tailoring Approach (MTA), and many others.
intramolecular interaction --- interaction energy --- hydrogen bond --- intramolecular hydrogen bonds --- deuterium isotope effects on chemical shifts --- isotope ratios --- hydrogen bond energies --- intramolecular hydrogen bonding --- high-accuracy extrapolation methods --- QTAIM --- non-covalent interactions --- local vibrational modes --- hydrogen bond (HB) --- intramolecular hydrogen bond (IHB) --- molecular tailoring approach (MTA) --- fragmentation methods --- bond energy estimation --- noncovalent interactions --- structures and binding energies --- charge-transfer interactions --- spin–spin coupling constants --- polymorphism --- isomerization --- phase transition --- nitro group --- matrix isolation --- IINS --- FT-IR --- Raman --- X-ray --- NQR --- DSC --- DFT --- Schiff base --- N-salicylidene aniline derivative --- photophysical properties --- solvatochromism --- Hirshfeld surface analysis --- amino-alcohols --- α-substitution --- beryllium bonds --- calculated infrared spectra --- interacting quantum atoms --- resonance-assisted hydrogen bond --- Schiff bases --- inelastic incoherent neutron scattering --- isotopic effect --- excited-state intramolecular proton transfer --- photochemistry --- photobiology --- quantum chemistry --- molecular dynamics --- ultrafast processes --- gas phase --- crystalline phase --- MP2 --- CCSD --- AIM --- SAPT --- nuclear quantum effects --- CPMD --- n/a --- spin-spin coupling constants
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The book is dedicated to the work and achievements of Howard Flack. It combines articles which describe his own work and the advances he made in the field of crystallography, with original research articles which focus on aspects related to Howard Flack's interests.
pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid–gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann’s anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π–π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic --- n/a --- solid-gas reaction --- Erdmann's anion --- π-π interactions
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Natural deep eutectic solvents (NADES) are pharmaceutically accepted systems not only because they typically offer a serious enhancement of active pharmaceutical ingredient (API) solubility, but also due to their non-toxicity. This fortunate conjuncture allows for designing new media for escalation and controlled release of APIs. For example, composition optimisation of a series of NADES comprising choline chloride with multi-hydroxyl compounds was successfully performed for a set of sulphonamide-based drugs. These results confirmed that NADES in general, and the ones based on choline chloride and glycerol particularly, are an attractive alternative to traditional solvents for sulphonamide dissolution. Experiments augmented with in silico modelling can offer deeper insights into the thermodynamic characteristics of these systems and an explanation for the origin of the observed solubility enhancement. Research of this type offers universal resolutions to the problem of low solubility issues for many types of drugs. Of particular interest is that such screening is not restricted to artificial in vitro environments but can be also easily adopted for the study of modelled in vivo situations. One of very important and interesting examples is a new curcumin–NADES formulation preserving its beneficial properties even after dilution with FaSSIF solution, which mimicks intestinal absorption.
deep eutectic solvents --- molecularly imprinted polymers --- extraction --- phenolic compounds --- antioxidant activity --- spruce bark --- phytomass --- valorization --- deep eutectic solvent --- composite resins --- hydrogen bond --- eutectic solvents --- natural deep eutectic solvents --- nanostructured ionic solvents --- neoteric solvents --- ionic liquids --- ionic liquid --- hybrid solvent --- CO2 solubility --- Henry’s constant --- viscosity
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The crystalline state is the most commonly used essential solid active pharmaceutical ingredient (API). The characterization of pharmaceutical crystals encompasses many scientific disciplines, but the core is crystal structure analysis, which reveals the molecular structure of essential pharmaceutical compounds. Crystal structure analysis provides important structural information related to the API's wide range of physicochemical properties, such as solubility, stability, tablet performance, color, and hygroscopicity. This book entitled “Pharmaceutical Crystals"" focuses on the relationship between crystal structure and physicochemical properties. In particular, the new crystal structure of pharmaceutical compounds involving multi-component crystals, such as co-crystals, salts, and hydrates, and polymorph crystals are reported. Such crystal structures were investigated in the latest studies that combined morphology, spectroscopic, theoretical calculation, and thermal analysis with crystallographic study. This book highlights the importance of crystal structure information in many areas of pharmaceutical science and presents current trends in the structure–property study of pharmaceutical crystals. The Guest Editors of this book hope the readers enjoy a wide variety of recent studies on Pharmaceutical Crystals.
crystal structure analysis --- n/a --- famotidine --- solution crystallization --- salt optimization --- structure determination from powder diffraction data --- Hirshfeld surface analysis --- DFT --- molecular docking study --- melting diagram --- dehydration --- hygroscopicity --- HBV --- Benzodioxole --- pharmaceutical crystals --- 4-b]indol-4-one --- pyrimidin-4(3H)-one --- liquid assisted grinding --- HOMO-LUMO --- dissolution --- cocrystal formation --- Raman spectroscopy --- carbamazepine --- hydrogen bonding --- 3 --- ondansetron --- physicochemical properties --- solubility --- succinic acid --- cocrystal --- adefovir dipivoxil --- hepatitis B --- polymorphs --- hydrogen-bond-acceptance ability --- DFT study --- Nitrofurantoin–4-dimethylaminopyridine (NF-DMAP) salt --- photostability --- on-line monitoring --- 5-dihydro-4H-pyrimido[5 --- Imidazole --- Semicarbazone --- crystal habit --- Crystal structure --- solvent-mediated polymorphic transformation --- ticagrelor --- hydrate --- pharmaceutical cocrystal --- malonic acid --- 1H-indole --- reactivity descriptors --- famoxadone --- crystal structure --- dicarboxylic acid --- hydrogen bond --- saccharin --- Nitrofurantoin-4-dimethylaminopyridine (NF-DMAP) salt
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Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.
solvent effect --- hydrogen bond --- NMR --- condensed matter --- polarizable continuum model --- reaction field --- external electric field --- proton transfer --- halogen bond --- phosphine oxide --- 31P NMR spectroscopy --- IR spectroscopy --- non-covalent interactions --- spectral correlations --- Reaction mechanism --- first-principle calculation --- Bader charge analysis --- activation energy --- transition state structure --- conventional and non-conventional H-bonds --- empirical Grimme corrections --- lattice energy of organic salts --- computation of low-frequency Raman spectra --- confinement --- solid-state NMR --- molecular dynamics --- interfaces and surfaces --- substituent effect --- aromaticity --- adenine --- Lewis acid–Lewis base interactions --- tetrel bond --- pnicogen bond --- triel bond --- electron charge shifts --- proton dynamics --- carboxyl group --- CPMD --- DFT --- IINS --- IR --- Raman --- crystal engineering --- halogen bonding --- azo dyes --- QTAIM --- dispersion --- ketone–alcohol complexes --- density functional theory --- hydrogen bonds --- molecular recognition --- vibrational spectroscopy --- gas phase --- benchmark --- pinacolone --- deuteration --- heavy drugs --- histamine receptor --- hydrogen bonding --- receptor activation --- n/a --- Lewis acid-Lewis base interactions --- ketone-alcohol complexes
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Graphene-polymer nanocomposites continue to gain interest in diverse scientific and technological fields. Graphene-based nanomaterials present the advantages of other carbon nanofillers, like electrical and thermal conductivity, while having significantly lower production costs when compared to materials such as carbon nanotubes, for instance. In addition, in the oxidized forms of graphene, the large specific area combined with a large quantity of functionalizable chemical groups available for physical or chemical interaction with polymers, allow for good dispersion and tunable binding with the surrounding matrix. Other features are noteworthy in graphene-based nanomaterials, like their generally good biocompatibility and the ability to absorb near-infrared radiation, allowing for the use in biomedical applications, such as drug delivery and photothermal therapy.This Special Issue provides an encompassing view on the state of the art of graphene-polymer composites, showing how current research is dealing with new and exciting challenges. The published papers cover topics ranging from novel production methods and insights on mechanisms of mechanical reinforcement of composites, to applications as diverse as automotive and aeronautics, cancer treatment, anticorrosive coatings, thermally conductive fabrics and foams, and oil-adsorbent aerogels.
graphene oxide --- polymer composite fiber --- interfacial bonding --- polypropylene --- thermal stability --- graphene --- unsaturated polyester resins --- tung oil --- biobased polymer nanocomposites --- in situ melt polycondensation --- graphene polymer matrix composite --- polyamide 66 --- elongational flow --- hydrogen bond --- poly(trimethylene terephthalate) --- electrospinning --- composite fiber --- morphology --- crystallization --- electrical conductivity --- mechanical property --- elastic recovery --- cellulose nanofibers --- polyvinyl alcohol --- directional freeze-drying --- oil absorption --- graphene oxide–platinum nanoparticles nanocomposites --- prostate cancer --- cytotoxicity --- oxidative stress --- mitochondrial membrane potential --- DNA damage --- conducting polymer --- PANI --- LEIS --- corrosion --- fabric --- cellulose nanocrystal --- thermal conductivity --- adhesives --- cohesive zone model --- finite element method --- graphene-polymer nanocomposite --- graphene/polymer interface --- molecular dynamics --- regressive softening law --- polysulfone foams --- tortuosity --- water vapor induced phase separation --- scCO2 --- toughening mechanisms --- graphene nanoplatelets --- recycled rubber --- Halpin–Tsai --- SEM --- light emitting diode --- phototherapy --- polyethylene glycol --- thermal reduction --- n/a --- graphene oxide-platinum nanoparticles nanocomposites --- Halpin-Tsai
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This book is a printed edition of the Special Issue Crystal Chemistry of Zinc, Cadmium and Mercury that was published in Crystals
hydroxyl group --- bis(1 --- quinaldinic acid --- solidification --- xanthate --- wurtzite --- mechanical --- EBSD --- oxo-centred polyhedra --- coordination polymer --- precipitation --- 5-thiophenedicarboxylic acid --- defects in semiconductors --- zinc(II) complexes --- precursor --- nanometer zinc oxide --- zinc --- thermal analysis --- transmission electron microscopy (TEM) --- crystal chemistry --- pyridine --- dithiocarbamate --- high magnetic field --- index of X-ray powder diffraction data --- 1 --- hydrogen bonding --- 2 --- luminescence --- cadmium --- interface structure --- 3-bis(1 --- mercury --- aqueous solution method --- crystallography --- growth mechanism --- PL spectra --- phonon dispersion --- coordination polymers --- 4-triazol-1-yl)propane --- CdZnTe --- oxochromates(VI) --- Ni3Sn structure type --- structural chemistry --- dithiophosphates --- traveling heater method --- ZnO nanorod arrays --- copper amalgams --- dental amalgams --- unusual coordination modes --- CdS --- zinc-rich crystal --- 4-triazol-1-yl)methane --- elastic --- crystal structure --- phonon --- bitopic ligand --- room-temperature solid state reaction --- zinc complex --- characterization --- crystal engineering --- ZnS --- hydrogen bond
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Corrosion is a significant issue in many industrial fields. Among other strategies, coatings are by far the most important technology for corrosion protection of metallic surfaces. The Special Issue “Advanced Coatings for Corrosion Protection” has been launched as a means to present recent developments in any type of advanced coating for corrosion protection. This book compiles 15 contributions on metallic, inorganic, polymeric and nanoparticle enhanced coatings that provide corrosion protection as well as other functionalities.
fluorine free --- silanization --- superhydrophobic --- corrosion protection --- self-cleaning --- cathodic protection --- corrosion mitigation method --- potentiodynamic polarization test --- simulation --- pre-insulated pipeline --- zinc-rich coating --- cold galvanized coating --- durability --- magnesium --- microstructure --- coating --- corrosion --- polarization --- apatite --- scanning electrodeposition --- Ni-Fe-Co-P-CeO2 composite coating --- electrochemical corrosion behavior --- corrosion mechanism --- Zn-Al diffusion layer --- mechanical energy aided diffusion --- corrosion resistance --- electrochemistry --- aluminum foam --- electrodeposition --- compression test --- polyurea --- aging mechanism --- morphology --- chemical properties --- phase separation --- hydrogen bond --- magnesium alloy --- MAO coating --- corrosion behavior --- stratification phenomena --- marine environments --- aluminum alloy AlMg6 --- Al2O3 coating --- phase composition --- stress corrosion --- micro-arc oxidation --- polymer --- water hydraulic valve --- cavitation --- erosion --- coating selection --- molecular dynamics --- boride-based cermet --- laser cladding synthesis --- laser power --- hardness --- wear resistance --- MAX phase --- Ti2AlN --- PVD coating --- oxidation --- hydrogen permeation --- tungsten --- W–Cr–C coating --- carburization --- intergranular corrosion --- pitting corrosion --- stainless steel --- passivated --- electrochemical noise --- precipitation hardening --- metallic coatings --- anodizing layers --- passivation --- polymeric coatings --- laser cladding --- PVD --- superhydrophobic coatings --- composite coatings --- n/a --- W-Cr-C coating
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A gel is a state of matter that consists of a three-dimensional cross-linked polymer network and a large amount of solvent. Because of their structural characteristics, gels play important roles in science and technology. The science of gels has attracted much attention since the discovery of the volume phase transition by Professor Toyoichi Tanala at MIT in 1978. MDPI planned to publish a Special Issue in Gels to celebrate the 40th anniversary of this discovery, which received submissions of 13 original papers and one review from various areas of science. We believe that readers will find this Special Issue informative as to the recent advancements of gel research and the broad background of gel science.
delamination --- n/a --- fractal analysis --- buckling --- artificial hydrogel cartilage --- frictional property --- kinetic coefficient --- paint coating --- scaling analysis --- moving boundary picture --- XRD --- volume phase transition --- fracture --- fatigue --- crack --- gelation temperature --- xerogel --- swelling of thermosensitive gels --- copolymerization --- phase transition dynamics --- wetting --- poly (acryl amide) gel --- swelling --- sucrose --- anisotropic shape --- ice crystallization during rewarming --- micropipette aspiration --- microgel --- crosslink density (density of crosslinks) --- hydrogel --- Sephadex® (crosslinked dextran) --- sol-gel transition --- thermoresponsive property --- compression --- Brunauer-Emmett-Teller theory --- monomer sequence --- microcrystallite --- swelling behavior --- micrometric confinement --- wear --- light scattering --- X-ray CT --- co-crosslinking --- electrophoresis --- gel --- hysteresis --- ice grain --- effects of electric charge --- phase separation --- acrylamide derivative --- Barrett-Joyner-Halenda analysis --- temperature --- xylitol --- agarose gel --- spinodal temperature --- glassy water --- chemical gel --- blood coagulation --- poly(vinyl alcohol) --- pulse field gradient spin echo method of nuclear magnetic resonance (PFG-NMR) --- time domain reflectometry (TDR) of dielectric spectroscopy --- site-bond correlated-percolation model for polymer gelation --- spinodal decomposition --- adhesion --- janus particle --- wrinkle --- friction --- cloud point temperature --- drying --- gamma ray sterilization --- solvent exchange --- solids content --- solvent transport --- heterogeneous gelation dynamics --- PVA gel --- hydrogen bond
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