Hydrogen bonding

Zr-based metal-organic frameworks (Zr-MOFs) are emerging as potential adsorbents for removing nitrogen contaminants in fuel and wastewater. Functionalized Zr-MOFs exhibited superior indole (IND) adsorption capacity than the original MOF, but the activity of the multiple adsorption sites has not been discussed.

9p visergeyne 18-06-2024 2 0   Download

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 4 1   Download

Ebook "Modern ylide chemistry: Applications in ligand design, organic and catalytic transformations" covers recent advances in the chemistry of ylidic compounds with focus on their application in the design of ligands with unique donor properties, the development of novel organic transformations as well as the use of ylides in homogenous catalysis.

167p tracanhphuonghoa1007 22-04-2024 6 3   Download

Ebook "Practical aspects of computational chemistry IV" covers recent developments and current applications covering nanomaterials, hydrogen-bonded clusters, semiempirical local coupled-cluster theory, charge-transfer coupling, ro-vibrational energy levels, relativistic effects and quantum electrodynamics in chemistry, mechanochemistry, passivation on metal oxide surfaces, and nano-QSAR.

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Ebook "A first example of a lyotropic smectic C* analog phase: Design, properties and chirality effects" reports the discovery of the lyotropic counterpart of the thermotropic SmC* phase, which has become famous as the only spontaneously polarized, ferroelectric fluid in nature.

130p tudohanhtau1006 29-03-2024 2 1   Download

Ebook "From single molecules to nanoscopically structured materials" principle relied on the defined functionalization of macromolecules and macromolecular assemblies. The basic idea was to chemically encode the building blocks, permitting better control of structure formation. The placement of ionic or hydrogen-bonding groups into well-defined positions, the definition of amphiphilic “patches” and the creation of directed as well as non-directed interactions have led to novel aggregate topologies in solution as well as on surfaces.

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Ebook "Structures and interactions of ionic liquids (Structure and bonding, Volume 151)" with five of the six chapters being authored from within China, gives the rest of the world a chance to see, appreciate, and evaluate the Chinese contribution to this remarkable field, with special emphasis on the structure of ionic liquids and the influence of hydrogen bonding and aggregation upon their physicochemical properties, thermodynamics, and spectroscopy.

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Ebook "Hydrogen bonded supramolecular structures" covers the advances in the studies of hydrogen-bonding-driven supramolecular systems made over the past decade. It is divided into four parts, with the first introducing the basics of hydrogen bonding and important hydrogen bonding patterns in solution as well as in the solid state. The second part covers molecular recognition and supramolecular structures driven by hydrogen bonding.

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Ebook "Practical aspects of computational chemistry I: An overview of the last two decades and current trends" is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

687p coduathanh1122 27-03-2024 4 1   Download

Ebook "Self-assembly of flat organic molecules on metal surfaces: A theoretical characterisation" is devoted to ab initio studies of self-assembled organic molecules on a gold surface. This area of research is particularly vibrant because of the various applications such studies have in nanoscience and surface chemistry and physics. In this thesis Manuela Mura uses theory to suggest atomistic models for the observed assembled and she proposes an assembly mechanism.

181p coduathanh1122 27-03-2024 3 1   Download

Ebook "Development of novel hydrogen-bond donor catalysts" describes novel, effective hydrogen-bond (HB) donor catalysts based on a known bifunctional tertiary amine-thiourea, a privileged structure, which has been proven to be one of the most widely used organocatalysts. These HB donor catalysts derived from quinazoline and benzothiadiazine were initially synthesized as novel HB donors with their HB-donating abilities being measured by analytical methods.

119p coduathanh1122 27-03-2024 1 1   Download

Ebook "Organic chemistry in confining media" principally widens our consideration of organic reactivity in confining media. Topics discussed include: effects of micellization, porous effects, effects of solvent cages, complexation to organometallic compounds, hydrogen-bond or charge-transfer complexation, sorption effects, effects of solvents, and stereochemical changes upon confinement.

196p coduathanh1122 27-03-2024 5 1   Download

Ebook "Visualization of hydrogen-bond dynamics: Water-based model systems on a Cu(110) surface" have been carried out by means of spectroscopic methods where the signal stems from the ensemble of a system and the hydrogen-bond dynamics were inferred indirectly. This book addresses the direct imaging of hydrogen-bond dynamics within water-based model systems assembled on a metal surface, using a scanning tunneling microscope (STM).

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In ebook "Spectroscopic investigations of hydrogen bond network structures in water clusters" the properties and nature of water clusters studied with novel spectroscopic approaches are presented in this thesis. Following a general introduction on the chemistry of water and water clusters, detailed descriptions of the experiments and analyses are given. All the experimental results, including first size-selective spectra of large clusters consisting of 200 water molecules, are presented with corresponding analyses.

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Ebook "Electron density and chemical bonding I: Experimental charge density studies" collection of articles in Volumes 146 and 147 of the Structure and Bonding Series provides a state-of-the-art overview of the capacity of the method written by leaders in the field, which we hope will motivate more scientists to take advantage of the general approach.

221p coduathanh1122 27-03-2024 6 1   Download

Ebook "Computational organometallic chemistry" addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters.

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Ebook "Hydrolysis, oxidation and reduction (Catalysts for fine chemical synthesis, Volume 1)" to be a practical help for advanced undergraduate, graduate and postgraduate students, as well as experienced chemists in industry and academia working in organic and organometallic synthesis. The procedure section contains a wide variety of synthetic protocols, such as epoxidations of unsaturated ketones and esters, asymmetric reductions of carbon-oxygen double bonds, asymmetric hydrogenations of carbon-carbon double bonds and other types of reaction.

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Ebook "Gels: Structures, properties, and functions - Fundamentals and applications" provides readers with contents including: competitive hydrogen bonds and cononsolvency of poly(n-isopropylacrylamide)s in mixed solvents of water/methanol; rheological properties of solutions of a polyampholytic block copolymer; helix-coil transition and association behavior of water-soluble polypeptides having hydrophobic alkyl side chains;...

204p manmanthanhla0201 26-02-2024 2 1   Download

Ebook "Fuel cells and hydrogen storage (Structure and bonding, Volume 141)" brings together recent developments in the science and technology of fuel cells. The role of local structural effects and chemical bonding in the electrochemical performance of the new materials is discussed in detail. This work relies heavily on the use of quantitative differential electrochemical mass spectrometry (DEMS) for studying the mechanism of methanol electro-oxidation on platinum and platinum/ruthenium catalysts.

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In ebook "Liquid crystalline functional assemblies and their supramolecular structures" the design of new molecular architectures based on liquid crystals involves the syntheses of polymers with well-defined structures such as dendrimers and molecules with block structures. Moreover, supramolecular architectures based on liquid crystals have been intensively studied. Supramolecular liquid crystals form well-defined structures through non-covalent bonding including hydrogen bonding and ionic interactions.

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