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Author: Kim Marlies Liliane Lapere Publisher: ISBN: Category : Languages : en Pages :
Book Description
[Truncated] Ion-molecule clusters comprising a halide anion 'core' solvated by neutral molecules in the gas phase are characterised using anion photoelectron spectroscopy and ab initio computational techniques. These clusters are of interest in studying the e ects of di erent solvent molecules on small anion cores, as transition states in reactions and are of atmospheric relevance. Many of these have not previously been investigated using the techniques employed in this work, as such the results presented here are novel. The mass and photoelectron spectra obtained for this dissertation include Cl-...(N2)n, Br-...(N2)n, I-...(N2)n, Br-...(N2O)n, Cl-...(NO)n, Br-...(NO)n and I-...(NO)n. The spectra were recorded using a home-built time-of- ight photoelectron spectrometer coupled to a time-of- ight mass spectrometer. Although the photoelectron spectra are of low resolution, the stabilisation energies and electron anities for these clusters of interest have been extracted. These are compared to analogous studies from the literature, such as the uoride clusters. The limits for the rst solvation shell of each of the clusters were determined to be larger than the sizes of the clusters under investigation here.
Author: Kim Marlies Liliane Lapere Publisher: ISBN: Category : Languages : en Pages :
Book Description
[Truncated] Ion-molecule clusters comprising a halide anion 'core' solvated by neutral molecules in the gas phase are characterised using anion photoelectron spectroscopy and ab initio computational techniques. These clusters are of interest in studying the e ects of di erent solvent molecules on small anion cores, as transition states in reactions and are of atmospheric relevance. Many of these have not previously been investigated using the techniques employed in this work, as such the results presented here are novel. The mass and photoelectron spectra obtained for this dissertation include Cl-...(N2)n, Br-...(N2)n, I-...(N2)n, Br-...(N2O)n, Cl-...(NO)n, Br-...(NO)n and I-...(NO)n. The spectra were recorded using a home-built time-of- ight photoelectron spectrometer coupled to a time-of- ight mass spectrometer. Although the photoelectron spectra are of low resolution, the stabilisation energies and electron anities for these clusters of interest have been extracted. These are compared to analogous studies from the literature, such as the uoride clusters. The limits for the rst solvation shell of each of the clusters were determined to be larger than the sizes of the clusters under investigation here.
Author: Takayuki Ebata Publisher: Springer ISBN: 9811393710 Category : Science Languages : en Pages : 395
Book Description
This book describes advanced research on the structures and photochemical properties of polyatomic molecules and molecular clusters having various functionalities under cold gas-phase conditions. Target molecules are crown ethers, polypeptides, large size protonated clusters, metal clusters, and other complex polyatomic molecules of special interest. A variety of advanced frequency and time-domain laser spectroscopic methods are applied. The book begins with the principle of an experimental setup for cold gas-phase molecules and various laser spectroscopic methods, followed by chapters on investigation of specific molecular systems. Through a molecular-level approach and analysis by quantum chemical calculation, it is possible to learn how atomic and molecular-level interactions (van der Waals, hydrogen-bonding, and others) control the specific properties of molecules and clusters. Those properties include molecular recognition, induced fitting, chirality, proton and hydrogen transfer, isomerization, and catalytic reaction. The information will be applicable to the design of new types of functional molecules and nanoparticles in the broad area that includes applied chemistry, drug delivery systems, and catalysts.
Author: Kadyr K. Timergazine Publisher: ISBN: Category : Languages : en Pages : 0
Book Description
In this work, various methods of computational chemistry have been applied to study the structure, photochemistry and dynamics of small anionic clusters in order to obtain some insight into the fundamental nature of molecule-molecule and electron molecule interactions. The main theme of this Thesis evolves around charge-transfer-to-solvent (CTTS) excited states of small halide-polar molecule clusters and concomitant phenomena, with specific attention to iodide-acetonitrile clusters I - (CH 3 CN) n . The structure of ground-state halide-acetonitrile complexes is determined by a competition between ion-dipole interactions and hydrogen bonding. The latter is dominant for complexes formed by all halide ions, except for the binary iodide acetonitrile complex I - (CH 3 CN), which is stabilized by only ion-dipole interactions. On the other hand, in the excited or ionized iodide complexes and clusters, the non-uniform electron density distribution around the neutral iodine atom due to the unpaired electron and spin-orbit coupling effects plays a very important role in interactions of the iodine atom with molecules or ions. The CTTS excitation of iodide-solvent clusters leads to the transfer of an electron from iodide to a diffuse dipole-bound orbital. The calculated excitation energies for the iodide-acetonitrile complex, as well as the vertical detachment energies of the excited electron have been found to be in a good agreement with available experimental data. For the first time, the relaxation dynamics of CTTS excited states in clusters has been studied by means of first-principles excited-state molecular dynamics simulations for paradigm iodide-acetonitrile I - (CH 3 CN) and iodide-water I - (H 2 O) 3 clusters. Whereas the departure of a neutral iodine atom can lead to stabilization of the excited electron, in agreement with state-of-the-art femtosecond spectroscopy experimental data, the solvent dynamics should not be neglected when interpreting experimental results. The photoexcitation and subsequent relaxation of I - (CH 3 CN) n clusters can lead to formation of acetonitrile cluster anions, which are characterized by the binding of the excess electron in a dipole-bound orbital outside of acetonitrile molecules, as shown for the prototype acetonitrile dimer anion. At the same time, in solution or relatively large clusters, two acetonitrile molecules can dimerize, forming a weak covalent carbon-carbon bond and allowing for delocalization and binding of the excess electron in their valence orbitals.
Author: Jonathan L Sessler Publisher: Royal Society of Chemistry ISBN: 1847552471 Category : Science Languages : en Pages : 431
Book Description
Anion recognition plays a critical role in a range of biological processes, and a variety of receptors and carriers can be found throughout the natural world. Chemists working in the area of supramolecular chemistry have created a range of anion receptors, drawing inspiration from nature as well as their own inventive processes. This book traces the origins of anion recognition chemistry as a unique sub-field in supramolecular chemistry while illustrating the basic approaches currently being used to effect receptor design. The combination of biological overview and summary of current synthetic approaches provides a coverage that is both comprehensive and comprehensible. First, the authors detail the key design motifs that have been used to generate synthetic receptors and which are likely to provide the basis for further developments. They also highlight briefly some of the features that are present in naturally occurring anion recognition and transport systems and summarise the applications of anion recognition chemistry. Providing as it does a detailed review for practitioners in the field and a concise introduction to the topic for newcomers, Anion Receptor Chemistry reflects the current state of the art. Fully referenced and illustrated in colour, it is a welcome addition to the literature.
Author: Joshua Jortner Publisher: John Wiley & Sons ISBN: 0470142189 Category : Science Languages : en Pages : 759
Book Description
an integrated approach to electron transfer phenomena This two-part stand-alone volume in the prestigious Advances in Chemical Physics series provides the most comprehensive overview of electron transfer science today. It draws on cutting-edge research from diverse areas of chemistry, physics, and biology-covering the most recent developments in the field, and pointing to important future trends. This initial volume includes: * A historical perspective spanning five decades * A review of concepts, problems, and ideas in current research * Electron transfer in isolated molecules and in clusters * General theory, including useful algorithms * Spectra and electron transfer kinetics in bridged compounds The second volume covers solvent control, ultrafast electron transfer and coherence effects, molecular electronics, electron transfer and chemistry, and biomolecules. Electron transfer science has seen tremendous progress in recent years. Technological innovations, most notably the advent of femtosecond lasers, now permit the real-time investigation of intramolecular and intermolecular electron transfer processes on a time scale of nuclear motion. New scientific information abounds, illuminating the processes of energy acquisition, storage, and disposal in large molecules, clusters, condensed phase, and biophysical systems. Electron Transfer: From Isolated Molecules to Biomolecules is the first book devoted to the exciting work being done in nonradiative electron transfer dynamics today. This two-part edited volume emphasizes the interdisciplinary nature of the field, bringing together the contributions of pioneers in chemistry, physics, and biology. Both theoretical and experimental topics are featured. The authors describe modern approaches to the exploration of different systems, including supersonic beam techniques, femtosecond laser spectroscopy, chemical syntheses, and methods in genetic and chemical engineering. They examine applications in such areas as supersonic jets, solvents, electrodes, semi- conductors, respiratory and enzymatic protein systems, photosynthesis, and more. They also relate electron transfer and radiationless transitions theory to pertinent physical phenomena, and provide a conceptual framework for the different processes. Complete with over two hundred illustrations, Part One reviews developments in the field since its inception fifty years ago, and discusses electron transfer phenomena in both isolated molecules and in clusters. It outlines the general theory, exploring areas of the control of kinetics, structure-function relationships, fluctuations, coherence, and coupling to solvents with complex spectral density in different types of electron transfer processes. Timely, comprehensive, and authoritative, Electron Transfer: From Isolated Molecules to Biomolecules is an essential resource for physical chemists, molecular physicists, and researchers working in nonradiative dynamics today.
Author: Kim Marlies Liliane Lapere
Author: Kim Marlies Liliane Lapere
Author: Vicki D. Moravec
Author: Don Wesley Arnold
Author: Matthew William Van Duzor
Author: Harry Gomez
Author: Takayuki Ebata
Author: Kadyr K. Timergazine
Author: Jonathan L Sessler
Author: 
Author: Joshua Jortner