"Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist.
The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.

The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics." It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.

This is the first book covering an interdisciplinary field between microwave spectroscopy of electron paramagnetic resonance (EPR) or electron spin resonance (ESR) and chronology science, radiation dosimetry and ESR (EPR) imaging in material sciences. The main object is to determine the elapsed time with ESR from forensic medicine to the age and radiation dose in earth and space science. This book is written primarily for earth scientists as well as for archaeologists and for physicists and chemists interested in new applications of the method. This book can serve as an undergraduate and graduate school textbook on applications of ESR to geological and archaeological dating, radiation dosimetry and microscopic magnetic resonance imaging (MRI). Introduction to ESR and chronology science and principle of ESR dating and dosimetry are described with applications to actual problems according to materials.

This is the first book covering an interdisciplinary field between microwave spectroscopy of electron paramagnetic resonance (EPR) or electron spin resonance (ESR) and chronology science, radiation dosimetry and ESR (EPR) imaging in material sciences. The main object is to determine the elapsed time with ESR from forensic medicine to the age and radiation dose in earth and space science. This book is written primarily for earth scientists as well as for archaeologists and for physicists and chemists interested in new applications of the method. This book can serve as an undergraduate and graduate school textbook on applications of ESR to geological and archaeological dating, radiation dosimetry and microscopic magnetic resonance imaging (MRI). Introduction to ESR and chronology science and principle of ESR dating and dosimetry are described with applications to actual problems according to materials.

The 2003 International Conference "Hydrogen Materials Science and Chemistry of Carbon Nanomaterials" was held in September 2003. In the tradition of the earlier ICHMS conferences, this meeting served as an interdisciplinary forum for the presentation and discussion of the most recent research on transition to hydrogen-based energy systems, technologies for hydrogen production, storage, utilization, materials, energy and environmental problems. The aim of the volume is to provide an overview of the latest scientific results on research and development in the different topics cited above. The representatives from industry, public laboratories, universities and governmental agencies have presented the most recent advances in hydrogen concepts, processes and systems, to evaluate current progress in these areas of investigations and to identify promising research directions for the future.

There exists a large literature on the spectroscopic properties of copper(II) com- 9 pounds. This is due to the simplicity of the d electron configuration, the wide variety of stereochemistries that copper(II) compounds can adopt, and the f- xional geometric behavior that they sometimes exhibit [1]. The electronic and geometric properties of a molecule are inexorably linked and this is especially true with six-coordinate copper(II) compounds which are subject to a Jahn-T- ler effect.However,the spectral-structural correlations that are sometimes d- wn must often be viewed with caution as the information contained in a typical solution UV-Vis absorption spectrum of a copper(II) compound is limited. Meaningful spectral-structural correlations can be obtained in a related series of compounds where detailed spectroscopic data is available. In the fol- 4- lowing sections two such series are examined; the six-coordinate CuF and 6 2+ Cu(H O) ions doped as impurities in single crystal hosts.Using low tempera- 2 6 ture polarized optical spectroscopy and electron paramagnetic resonance, a very detailed picture can be drawn about the geometry of these ions in both their ground and excited electronic states. We then compare the spectrosco- cally determined structural data with that obtained from X-ray diffraction or EXAFS measurements.

Almost thirty years ago the author began his studies in colloid chemistry at the laboratory of Professor Ryohei Matuura of Kyushu University. His graduate thesis was on the elimination of radioactive species from aqueous solution by foam fractionation. He has, except for a few years of absence, been at the university ever since, and many students have contributed to his subsequent work on micelle formation and related phenomena. Nearly sixty papers have been published thus far. Recently, in search of a new orientation, he decided to assemble his findings and publish them in book form for review and critique. In addition, his use of the mass action model of micelle has received much criticism, especially since the introduction of the phase separation model. Many recent reports have postulated a role for Laplace pressure in micellization. Although such a hypothesis would provide an easy explanation for micelle formation, it neglects the fact that an interfacial tension exists between two macroscopic phases. The present book cautions against too ready an acceptance of the phase separation model of micelle formation. Most references cited in this book are studies introduced in small group meetings of colloid chemists, the participants at which included Professors M. Saito, M. Manabe, S. Kaneshina, S. Miyagishi, A. Yamauchi, H. Akisada, H. Matuo, M. Sakai, and Drs. O. Shibata, N. Nishikido, and Y. Murata, to whom the author wishes to express his gratitude for useful discussions.

This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.

Reviews all known antifoam mechanisms, and discusses the appropriate practical approaches for solving foam control problems in a variety of industrial contexts. These range from crude oil production to detergent formulation.

This monograph consists of the proceedings of the Fifth International Symposium on the Activation of Dioxygen and Homogeneous Catalytic Oxidation, held in College Station, Texas, March 14-19, 1993. It contains an introductory chapter authored by Professors D. H. R. Barton and D. T. Sawyer, and twenty-nine chapters describing presentations by the plenary lecturers and invited speakers. One of the invited speakers, who could not submit a manuscript for reasons beyond his control, is represented by an abstract of his lecture. Also included are abstracts of forty-seven posters contributed by participants in the symposium. Readers who may wish to know more about the subjects presented in abstract form are invited to communicate directly with the authors of the abstracts. This is the fifth international symposium that has been held on this subject. The first was hosted by the CNRS, May 21-29, 1979, in Bendor, France (on the Island of Bandol). The second meeting was organized as a NATO workshop in Padova, Italy, June 24-27, 1984. This was followed by a meeting in Tsukuba, Japan, July 12-16, 1987. The fourth symposium was held at Balatonfured, Hungary, September 10-14, 1990. The sixth meeting is scheduled to take place in Delft, The Netherlands (late Spring, 1996); the organizer and host will be Professor R. A. Sheldon.

Systematic investigations of the structure, mechanics, and dynamics of biological surfaces help us understand more about biological processes taking place at cell and bacteria surfaces. Presented here is a study of the role membrane-bound saccharides play in the modulation of interactions between cells/bacteria and their environments. In this thesis, membrane structures were probed perpendicular and parallel to the surface, and sophisticated planar models of biomembranes composed of glycolipids of various structural complexities were designed. Furthermore, specular and off-specular X-ray and neutron scattering experiments were carried out. This research has led to the development of several new methods for extracting information on the structure and mechanics of saccharide-rendered biomembranes from the measured scattering signals. In fact, more is now known about the influence of the saccharide structure. These results demonstrate that the study of planar model systems with X-ray and neutron scattering techniques can provide comprehensive insight into the structure and mechanics of complex biological surfaces.

There has been a steady advance of the atomic and molecular many-body methodology over the last few years, with a concomitant development of versatile computer codes. Understanding and interpretation of electronic structural features and the associated spectroscopic properties via many-body techniques are becoming competitive with those obtained with the traditional formalisms. Since the many-body techniques are not yet a part of the repertoire of the "black-box tools" of electronic structure and spectroscopy, it seems worthwhile to take stock now of the recent progress in certain selected areas. The present volume is more in the nature of proceedings of a "Paper Symposium," rather than of one which actually took place. We did organize in Calcutta, between December 10 and 12, 1990, a small meeting on Applied Many-Body Methods to Spectroscopy and Electronic Structure, jointly organized by the Indian Association for the Cultivation of Science and the S.N. Bose National Centre for Basic Sciences. Several leading practitioners were invited, among which some could not come for various reasons.

Molecular properties and reactions are controlled by electrons in the molecules. Electrons had been thought to be particles. Quantum mechanics showed that el- trons have properties not only as particles but also as waves. A chemical theory is required to think about the wave properties of electrons in molecules. These prop- ties are well represented by orbitals, which contain the amplitude and phase ch- acteristics of waves. This volume is a result of our attempt to establish a theory of chemistry in terms of orbitals - A Chemical Orbital Theory. The amplitude of orbitals represents a spatial extension of orbitals. An orbital strongly interacts with others at the position and in the direction of great extension. Orbital amplitude controls the reactivities and selectivities of chemical reactions. In the first paper on frontier orbital theory by Fukui the amplitude appeared in the form of its square, i.e., the density of frontier electrons in 1952 (Scheme 1). Orbital mixing rules were developed by Libit and Hoffmann and by Inagaki and Fukui in 1974 and Hirano and Imamura in 1975 to predict magnitudes of orbital amplitudes (Scheme 2) for understanding and designing stereoselective reactions.

Aerosols play a critical role in a broad range of scientific disciplines, such as atmospheric chemistry and physics, combustion science, drug delivery and human health. This thesis explores the fundamentals of a new technique for capturing single or multiple particles using light, and for characterising these particles by Raman or fluorescence spectroscopy. The outcome of this research represents a significant development in optical manipulation techniques, specifically in optical tweezing. These findings can be applied to studies of the mass accommodation of gas-phase water molecules adsorbing onto a water surface. Not only is this a fundamental process of interest to physical chemists, but it is important for understanding the role of aerosol particles in the atmosphere, including their ability to become cloud droplets. This new strategy for investigating aerosol dynamics is fundamental in helping us understand the indirect effect of aerosols on the climate.

This book completes the physical foundations and experimental techniques described in volume 1 with an updated review of the accessory equipment indispensable in molecular beam experiments. It extends the subject to cluster beams and beams of hyperthermal and subthermal energies. As in volume 1, a special effort is made to outline the physical foundations of the various experimental techniques. Hence this book is intended not only as a reference standard for researchers in the field, but also to bring the flavor of current molecular beam research to advanced undergraduates and graduate students and to enable them to gain a solid background in the field and its technique.

This book provides an analysis of contemporary problems in combustion science, namely flame propagation, detonation and heterophaseous combustion based on the works of the author. The current problems in the area of gas combustion, as well as the methods allowing to calculate and estimate limiting conditions of ignition, and flame propagation on the basis of experimental results are considered. The book focuses on the virtually inaccessible works of Russian authors and will be useful for experienced students and qualified scientists in the area of experimental studies of combustion processes.

Practical Dispersion A Guide to Understanding and Formulating Slurries Robert F. Conley This book is a practical guide to producing slurries more efficiently, intelligently, and economically. It provides hands--on knowledge of sufficient technical depth to allow those personnel involved in on--going dispersion practices to feel more proficient in making system modifications, as well as to meet the specific mechanical, chemical, environmental, and other requirements of their customers. To this end, a broad description of dispersants, their functions, and field applications has been provided. Dispersant activities are defined on the basis of solid and agent structures and affinities. This book is intended for technical personnel in the many industries involved with slurry processing either in materials production or application, and whose day--to--day activities lie in manufacturing such dispersed products as paints; pigment premixes; treated metallic, inorganic, and organic powders; food products; cosmetics; pharmaceuticals; and dyes and inks.

This thesis presents studies on the interaction of soft materials like surfactants and proteins with hard silica nanomaterials. Due to its interdisciplinary nature it combines concepts from the fields of physical chemistry, nanoscience and materials science, yielding to fundamental insights into the structure-directing forces operating at the nano-scale. It is shown that the morphology of surfactant micellar aggregates adsorbed at the surface of nanoparticles and inside tubular nanopores can be tuned on demand by the co-adsorption of a surface modifier. The interaction of globular proteins with silica nanoparticles is dominated by electrostatic interactions and can be controlled by pH and ionic strength, while the bridging of nanoparticles by adsorbed protein molecules leads to large-scale hybrid aggregates of protein with the nanoparticles. Concepts emerging from the role of electrostatic interactions in the hetero-aggregation of nanoparticles with protein molecules are used for the co-assembly of charged microbeads into linear clusters and chains of controllable length.

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

This thesis presents an experimental study of the ultrafast molecular dynamics of CO_2 DEGREES+ that are induced by a strong, near-infrared, femtosecond laser pulse. In particular, typical strong field phenomena such as tunneling ionisation, nonsequential double ionisation and photo-induced dissociation are investigated and controlled by employing an experimental technique called impulsive molecular alignment. Here, a first laser pulse fixes the molecule in space, such that the molecular dynamics can be studied as a function of the molecular geometry with a second laser pulse. The experiments are placed within the context of the study and control of ultrafast molecular dynamics, where sub-femtosecond (10 DEGREES-15 seconds) resolution in ever larger molecular systems represents the current frontier of research. The thesis presents the required background in strong field and molecular physics, femtosecond laser architecture and experimental techniques in a clear and accessible language that does not require any previous knowledge in