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Bioinspired Catechol- Based Systems: Chemistry and Applications

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ISBN: 9783038428138 9783038428145 Year: Pages: 204 DOI: 10.3390/books978-3-03842-814-5 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General)
Added to DOAB on : 2018-03-16 13:15:34
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Catechols are widely found in nature taking part in a variety of biological functions, ranging from the aqueous adhesion of marine organisms to the storage of transition metal ions. Catechol-based natural and biomimetic molecules have thus been the focus of intense research aimed at mimicking and translating this nature-inspired chemistry into new functional materials and systems with tailored properties. The aim of this book is to present a concise survey of the state-of-the-art of basic and applied research on bioinspired catechol systems. It collects several cutting-edge contributions from leading laboratories with a unifying theme of biomimetic principles and approaches. It is hoped that both practitioners and newcomers to the field will by fascinated by the unique potential of biomimetics to pursue new research and innovative solutions in biomedicine and technology.

Thermochemistry and Kinetics for the Oxidative Degradation of Dibenzofuran and Precursors

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ISBN: 9783866440852 Year: Pages: VIII, 219 p. DOI: 10.5445/KSP/1000005428 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:01:57
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The emission of dibenzofurans and dioxins from industrial processes is a major environmental concern. Focussing on dibenzofuran, this study tend to improve our understanding of the general oxidation chemistry and to provide a mechanism suitable for future modelling studies.Based on quantum chemical methods, energies, chemical structures and reactions are calculated numerically. Not only stable molecules and radicals, but also transition states are reported in this work.

Novel Photoactive Materials

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ISBN: 9783038976509 Year: Pages: 166 DOI: 10.3390/books978-3-03897-651-6 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Physics (General) --- Science (General)
Added to DOAB on : 2019-03-05 14:29:32
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Photoactivity represents the ability of a material, generally speaking a semiconductor, to become active when interacting with light. It can be declined in many ways, and several functionalities arising from this behavior of materials can be exploited, all leading to positive repercussions on our environment. There are several classes of effects of photoactivity, all of which have been deeply investigated in the last few decades, allowing to develop more and more efficient materials and devices. All of them share a common point, that is, the interaction of a material with light, although many different materials are taken into account depending on the effect desired—from elemental semiconductors like silicon, to more complex compounds like CdTe or GaAs, to metal oxides like TiO2 and ZnO. Given the broadness of the field, a huge number of works fall within this topic, and new areas of discovery are constantly explored. The special issue “Novel Photoactive Materials” has been proposed as a means to present recent developments in the field, and for this reason the articles included touch different aspects of photoactivity, from photocatalysis to photovoltaics to light emitting materials.

First-Principles Prediction of Structures and Properties in Crystals

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ISBN: 9783039216703 / 9783039216710 Year: Pages: 128 DOI: 10.3390/books978-3-03921-671-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-12-09 16:10:12
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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

Micro/Nano Materials for Clean Energy and Environment

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ISBN: 9783039211289 / 9783039211296 Year: Pages: 123 DOI: 10.3390/books978-3-03921-129-6 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering
Added to DOAB on : 2019-08-28 11:41:30
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The Tsinghua University–University of Waterloo Joint Research Center for Micro/Nano Energy & Environment Technology (JCMEET) is a platform. It was established on Nov.11, 2017. The Chairperson of University Council of Tsinghua University, Dr. Xu Chen, and the President of the University of Waterloo, Dr. Feridun Hamdullahpur, attended the opening ceremony and unveiled the nameplate for the joint research center on 29th of March, 2018. The research center serves as a platform for researchers at both universities to conduct joint research in the targeted areas, and to meet regularly for information exchange, talent exchange, and knowledge mobilization, especially in the fields of micro/nano, energy, and environmental technologies. The center focuses on three main interests: micro/nano energy technology, micro/nano pollution control technology, and relevant fundamental research. In order to celebrate the first anniversary of the Joint Research Center, we were invited to serve as the Guest Editors of this Special Issue of Materials focusing on the topic of micro/nano-materials for clean energy and environment. It collects research papers from a broad range of topics related to micro/nanostructured materials aimed at future energy resources, low emission energy conversion, energy storage, energy efficiency improvement, air emission control, air monitoring, air cleaning, and many other related applications. This Special Issue provides an opportunity and example for the international community to discuss how to actively address the energy and environment issues that we are facing.

Cleaner Combustion

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ISBN: 9783039214778 / 9783039214785 Year: Pages: 196 DOI: 10.3390/books978-3-03921-478-5 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering
Added to DOAB on : 2019-12-09 11:49:16
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This volume provides unique views of combustion from many technical and international research perspectives.

Removal of Organic Pollution in Water Environment

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ISBN: 9783039218400 / 9783039218417 Year: Pages: 154 DOI: 10.3390/books978-3-03921-841-7 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-12-09 11:49:16
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The development of civilization entails a growing demand for consumer goods. A side effect of the production and use of these materials is the production of solid waste and wastewater. Municipal and industrial wastewater usually contains a large amount of various organic compounds and is the main source of pollution of the aquatic environment. Therefore, the search for effective methods of wastewater and other polluted water treatment is an important element of caring for the natural environment. This book presents research on the determination and removal of environmentally hazardous organic compounds from aqueous samples. The articles included in this book describe the results of examinations, at the laboratory scale, of the efficiency of chemical as well as physical processes for the removal or degradation of selected model pollutants. Environmental studies, especially those concerning the determination of trace impurities, require effective isolation and concentration procedures. The methods used for this purpose should meet the requirements of green chemistry. The liquid phase microextraction procedures and use of electrochemical methods described in this book seem to be proper for environmental studies, as they are effective and environmentally friendly.

Coordination Chemistry of Silicon

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ISBN: 9783038976387 Year: Pages: 225 DOI: 10.3390/books978-3-03897-639-4 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General) --- Inorganic Chemistry
Added to DOAB on : 2019-03-08 11:42:05
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The chemistry of silicon has always been a field of major concern due to its proximity to carbon on the periodic table. From the molecular chemist's viewpoint, one of the most interesting differences between carbon and silicon is their divergent coordination behavior. In fact, silicon is prone to form hyper-coordinate organosilicon complexes, and, as conveyed by reports in the literature, highly sophisticated ligand systems are required to furnish low-coordinate organosilicon complexes. Tremendous progress in experimental, as well as computational, techniques has granted synthetic access to a broad range of coordination numbers for silicon, and the scientific endeavor, which was ongoing for decades, was rewarded with landmark discoveries in the field of organosilicon chemistry. Molecular congeners of silicon(0), as well as silicon oxides, were unveiled, and the prominent group 14 metalloid proved its applicability in homogenous catalysis as a supportive ligand or even as a center of catalytic activity. This book focuses on the most recent advances in the coordination chemistry of silicon with transition metals as well as main group elements, including the stabilization of low-valent silicon species through the coordination of electron donor ligands. Therefore, this book is associated with the development of novel synthetic methodologies, structural elucidations, bonding analysis, and also possible applications in catalysis or chemical transformations using related organosilicon compounds.

Keywords

silanetriols --- disiloxane tetrols --- silsesquioxanes --- condensation --- molecular cage --- platinum --- primary silane --- hydrido complex --- oxidative addition --- ligand-exchange reaction --- X-ray crystallography --- Si–Cl activation --- germylene --- digermene --- digermacyclobutadiene --- palladium --- cluster --- cyclic organopolysilane --- template --- bridging silylene ligand --- isocyanide --- hydrogen bonds --- silicon --- 2-silylpyrrolidines --- stereochemistry --- X-ray crystallography --- Baird’s rule --- computational chemistry --- excited state aromaticity --- Photostability --- dye-sensitized solar cell --- disilanylene polymer --- photoreaction --- surface modification --- TiO2 --- silylene --- germylene --- N-heterocyclic carbene --- oxidative addition --- siloxanes --- host-guest chemistry --- supramolecular chemistry --- main group coordination chemistry --- hydrogen bonding --- adsorption --- bond activation --- bonding analysis --- density functional theory --- distorted coordination --- molecular orbital analysis --- silicon surfaces --- disilene --- functionalization --- ?-electron systems --- silicon --- N-heterocyclic carbenes --- bromosilylenes --- silyliumylidenes --- dehydrobromination --- silicon cluster --- siliconoid --- nanoparticle --- computation --- silicon --- N-heterocyclic carbenes --- silyliumylidenes --- small molecule activation --- mechanistic insights --- organosilicon --- reductant --- N-Heterocyclic tetrylene --- salt-free --- germanium --- germanethione --- germathioacid chloride --- N-heterocyclic carbines --- ?-chloro-?-hydrooligosilane --- titanium --- ruthenium --- dehydrogenative alkoxylation --- cluster --- isomerization --- silicon --- siliconoid --- subvalent compounds --- AIM --- DFT --- intermetallic bond --- 29Si NMR spectroscopy --- X-ray diffraction

Synthesis and Applications of New Spin Crossover Compounds

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ISBN: 9783039213610 / 9783039213627 Year: Pages: 254 DOI: 10.3390/books978-3-03921-362-7 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Physics (General)
Added to DOAB on : 2019-12-09 11:49:15
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The crystal chemistry of spin crossover (SCO) behavior in coordination compounds can potentially be in association with smart materials—promising materials for applications as components of memory devices, displays, sensors and mechanical devices and, especially, actuators, such as artificial muscles. This Special Issue is devoted to various aspects of SCO and related research, comprising 18 interesting original papers on valuable and important SCO topics. Significant and fundamental scientific attention has been focused on the SCO phenomena in a wide research range of fields of fundamental chemical and physical and related sciences, containing the interdisciplinary regions of chemical and physical sciences related to the SCO phenomena. Coordination materials with bistable systems between the LS and the HS states are usually triggered by external stimuli, such as temperature, light, pressure, guest molecule inclusion, soft X-ray, and nuclear decay. Since the first Hofmann-like spin crossover (SCO) behavior in {Fe(py)2[Ni(CN)4]}n (py = pyridine) was demonstrated, this crystal chemistry motif has been frequently used to design Fe(II) SCO materials to enable determination of the correlations between structural features and magnetic properties.

Keywords

spin crossover --- spin transition --- cobalt(II) ion --- paramagnetic ligand --- aminoxyl --- switch --- mosaicity --- spin crossover --- X-ray diffraction --- fatigability --- single crystal --- phase transition --- structural disorder --- spin-crossover --- dinuclear triple helicate --- Fe(II) --- solvent effects --- metal dithiolene complexes --- [Au(dmit)2]?, [Au(dddt)2]? --- ion-pair crystals --- [Fe(III)(3-OMesal2-trien)]+ --- coordination complexes --- crystal structure --- magnetic properties --- magnetic susceptibility --- magnetization --- spin-crossover transition --- Fe(II) complex --- dipyridyl-N-alkylamine ligands --- high spin (HS) --- low spin (LS) --- spin cross-over (SCO) --- magnetic transition --- cobalt oxide --- spin polaron --- impurity effect --- spin-state crossover --- coordination polymer --- supramolecular isomerism --- spin crossover --- crystal engineering --- spin crossover --- X-ray absorption spectroscopy --- soft X-ray induced excited spin state trapping --- high spin --- spin-crossover --- LIESST effect --- hydrogen bonding --- ?-? interactions --- charge-transfer phase transition --- iron mixed-valence complex --- hetero metal complex --- dithiooxalato ligand --- substitution of 3d transition metal ion --- ferromagnetism --- dielectric response --- 57Fe Mössbauer spectroscopy --- Fe(III) coordination complexes --- hexadentate ligand --- Schiff base --- spin crossover --- UV-Vis spectroscopy --- SQUID --- EPR spectroscopy --- spin-crossover --- optical microscopy --- reaction diffusion --- spin crossover --- Fe(III) complex --- qsal ligand --- thermal hysteresis --- structure phase transition --- counter-anion --- solvate --- lattice energy --- optical conductivity spectrum --- spiral structure --- 1,2-bis(4-pyridyl)ethane --- supramolecular coordination polymer --- chiral propeller structure --- atropisomerism --- spin crossover --- iron(II) complexes --- C–H···? interactions --- magnetic properties --- thermochromism --- spin crossover --- linear pentadentate ligand --- iron(II) --- mononuclear --- 1,2,3-triazole --- crystal structure --- magnetic properties --- DFT calculation --- intermolecular interactions --- amorphous --- spin crossover --- Cu(II) complexes --- nitroxides --- phase transitions --- magnetostructural correlations --- iron (II), spin crossover --- X-ray diffraction --- coordination polymers --- n/a

Amide Bond Activation

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ISBN: 9783039212033 / 9783039212040 Year: Pages: 466 DOI: 10.3390/books978-3-03921-204-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-08-28 11:21:27
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The amide bond represents a privileged motif in chemistry. The recent years have witnessed an explosion of interest in the development of new chemical transformations of amides. These developments cover an impressive range of catalytic N–C bond activation in electrophilic, Lewis acid, radical, and nucleophilic reaction pathways, among other transformations. Equally relevant are structural and theoretical studies that provide the basis for chemoselective manipulation of amidic resonance. This monograph on amide bonds offers a broad survey of recent advances in activation of amides and addresses various approaches in the field.

Keywords

fumardiamide --- primaquine --- succindiamide --- Michael acceptor --- biofilm eradication --- antibacterial screening --- antiviral activity --- cytostatic activity --- N,N-dimethylformamide --- DMF --- N,N-dimethylacetamide --- DMAc --- amination --- amidation --- thioamidation --- formylation --- carbonylation --- cyanation --- insertion --- cyclization --- amide --- arynes --- insertion --- activation --- heterocycles --- organic synthesis --- multi-component coupling reaction --- aryl thioamides --- thiourea --- C-H/C-N activation --- C-S formation --- transition-metal-free --- rotational barrier energy --- amide bond --- nuclear magnetic resonance --- kinetic --- density functional theory --- non planar amide --- base-catalyed hydrolysis --- water solvation --- entropy --- transamidation --- amide --- amine --- catalyst --- catalysis --- acylative cross-coupling --- trialkylborane --- amide activation --- palladium --- N-heterocyclic carbene --- ruthenium (Ru) --- N-heterocyclic carbenes (NHCs) --- homogeneous catalysis --- in situ --- amide bonds --- synthesis --- density functional theory --- cis/trans isomerization --- secondary amides --- dipeptides --- steric effects --- tert-butyl --- additivity principle --- amino acid transporters --- amide bond --- gemcitabine prodrug --- metabolic stability --- pancreatic cancer cells --- pharmacokinetics --- peptide bond cleavage --- amide bond resonance --- twisted amides --- enzymes --- metal complexes --- catalysts --- amide C–N bond activation --- nickel catalysis --- amidation --- DFT study --- reaction thermodynamics --- amide resonance --- anomeric effect --- HERON reaction --- pyramidal amides --- physical organic chemistry --- reaction mechanism --- amide --- activation --- amidicity --- carbonylicity --- transamidation --- acyl transfer --- excited state --- Suzuki-Miyaura --- cross-coupling --- aryl esters --- C–O activation --- Pd-catalysis --- amides --- carbanions --- C–H acidity --- nitro-aci tautomerism --- molecular dynamics --- density-functional theory --- alkynes --- C–H bond cleavage --- C–N bond cleavage --- cyclopentadienyl complexes --- N-(1-naphthyl)acetamide --- rhodium --- [2+2+2] annulation --- amide bond --- sulfonamide bond --- alkynes --- addition reaction --- aminoacylation --- aminosulfonylation --- pre-catalysts --- palladium catalysis --- amide bond activation --- ester bond activation --- cross-coupling --- amide bond --- bridged lactams --- twisted amides --- amides --- Winkler-Dunitz parameters --- N–C activation --- hypersensitivity --- nitrogen heterocycles --- distortion --- bridged sultams --- amides --- C-N ? bond cleavage --- sodium --- crown ether --- amide hydrolysis --- model compound --- intramolecular catalysis --- twisted amide --- protease --- intein --- C-H functionalization --- directing groups --- amides --- transition metals --- catalysis

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