The fields of hydrodesulfurization (HDS) and hydrodenitrogenation (HDN) continue to attract the attention of researchers in the various disciplines connected to these fascinating problems that represent two of the key outstanding chemical challenges for the petroleum refining industry in view of their very strong environmental and commercial implications. One area that has flourished impressively over the last 15 years is the organometallic chemistry of thiophenes and other related sulfur-containing molecules. This has become a powerful method for modeling numerous surface species and reactions implicated in HDS schemes, and nowadays it represents an attractive complement to the standard procedures of surface chemistry and heterogeneous catalysis, for understanding the complex reaction mechanisms involved in this process. Similar developments have begun to appear in connection with HDN mechanisms, although in a much more modest scale and depth. Some years ago when, encouraged by Prof. B. R. James, this book was planned, several excellent reviews and monographs treating different aspects of HDS were already available including some on the subject of organometallic models. However, it seemed appropriate to try to summarize the most striking features of this chemistry in an updated and systematic way, and inasmuch as possible in connection with the common knowledge and beliefs of the mechanisms of heterogeneous HDS catalysis. Hopefully, this attempt to build some conceptual bridges between these two traditionally separated areas of chemistry has met with some success.

The development of efficient catalysts for hydrodesulfurization (HDS) and hydrodenitrogenation (HDN) processes is an essential and urgent research field. During oil refinement the removal of sulfur and nitrogen compounds from petroleum feedstock is crucial, as the emission of sulfur and nitrogen oxides into the atmosphere causes severe environmental problems. In light of the industrial process for hydrocarbons, HDS is indispensable as it eliminates the poisoning of catalysts during hydrotreatment and hydrocracking. In order to develop new catalysts, the mechanism of these reactions as well as the structures and functions of the catalysts need to be elucidated. This book provides an up-to-date and deep insight, which spans kinetic studies, catalytic cycles, structures and properties of catalysts to process engineering. Therefore every chemist and engineer working in this important research field will welcome this valuable source of information.

This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.

Recent results on a wide array of catalytic processes are collected in this volume. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest.

This book looks at new ways of tackling the problem of separating reaction products from homogeneous catalytic solutions. The new processes involve low leaching supported catalysts, soluble supports such as polymers and dendrimers and unusual solvents such as water, fluorinated organics, ionic liquids and supercritical fluids. The advantages of the different possibilities are discussed alongside suggestions for further research that will be required for commercialisation. Unlike other books, in addition to the chemistry involved, the book looks at the process design that would be required to bring the new approaches to fruition. Comparisons are given with existing processes that have already been successfully applied and examples are given where these approaches are not suitable. The book includes: - New processes for the separation of products from solutions containing homogeneous catalysts - Catalysts on insoluble or soluble supports – fixed bed catalysts - continuous flow or ultrafiltration - Biphasic systems: water - organic, fluorous - organic, ionic liquid – organic, supercritical fluids (monophasic or biphasic with water, organic or ionic liquid) - Comparisons with current processes involving atmospheric or low temperature distillation - Consideration of Chemistry and Process Design - Advantages and disadvantages of each process exposed - Consideration of what else is need for commercialisation

"Heterocycles from Transition Metal Catalysis: Formation and Functionalization" provides a concise summary of the prominent role of late transition metal (palladium, nickel, copper) catalysed processes in the synthesis and functionalization of heterocyclic systems. It gives an introduction to catalytic transformations, an overview of the most important reaction types, and presents synthetically useful catalytic processes classified by the target system and the type of transformation. The book provides a representative selection of transition metal catalysed reactions transformations that are relevant in heterocyclic chemistry. In this way, the authors present a useful resource for members of the academic community looking for a textbook as well as industrial chemists in search of a reference book. This book will be an invaluable resource for synthetic chemists, medicinal chemists, and those more generally interested in applied catalysis.

The subject of dioxygen activation and homogeneous catalytic oxidation by metal complexes has been in the focus of attention over the last 20 years. The widespread interest is illustrated by its recurring presence among the sessions and subject areas of important international conferences on various aspects of bioinorganic and coordination chemistry as well as catalysis. The most prominent examples are ICCC, ICBIC, EUROBIC, ISHC, and of course the ADHOC series of meetings focusing on the subject itself. Similarly, the number of original and review papers devoted to various aspects of dioxygen activation are on the rise. This trend is due obviously to the relevance of catalytic oxidation to biological processes such as dioxygen transport, and the action of oxygenase and oxidase enzymes related to metabolism. The structural and functional modeling of metalloenzymes, particularly of those containing iron and copper, by means of low-molecular complexes of iron, copper, ruthenium, cobalt, manganese, etc., have provided a wealth of indirect information helping to understand how the active centers of metalloenzymes may operate. The knowledge gained from the study of metalloenzyme models is also applicable in the design of transition metal complexes as catalytsts for specific reactions. This approach has come to be known as biomimetic or bioinspired catalysis and continues to be a fruitful and expanding area of research.