Spectroscopy And Electronic Structure Of Transition Metal Complexes

The combination of spectroscopy and theory has developed considerably in the past two decades. Computational techniques and theoretical analysis to extract electronic structure information from spectroscopy has become a crucial aspect of modern research in chemistry and materials science. This book provides a comprehensive and up-to-date resource on spectroscopic methods used in transition metal chemistry and explains the relationships between experimental techniques and electronic structure. Chapters cover topics including computational chemistry; ligand field theory; magnetochemistry; and optical, vibrational, NMR and EPR spectroscopy. Edited and written by world experts in the field, this unique volume is valuable to students of all levels and serves as a reference for researchers in physical inorganic chemistry, (bio)inorganic chemistry and spectroscopy.

With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.

J.P. Dahl: Carl Johan Ballhausen (1926–2010).- J.R. Winkler and H.B. Gray: Electronic Structures of Oxo-Metal Ions.- C.D. Flint: Early Days in Kemisk Laboratorium IV and Later Studies.- J.H. Palmer: Transition Metal Corrole Coordination Chemistry. A Review Focusing on Electronic Structural Studies.- W.C. Trogler: Chemical Sensing with Semiconducting Metal Phthalocyanines.- K.M. Lancaster: Biological Outer-Sphere Coordination.- R.K. Hocking and E.I. Solomon: Ligand Field and Molecular Orbital Theories of Transition Metal X-ray Absorption Edge Transitions.- K.B. Møller and N.E. Henriksen: Time-resolved X-ray diffraction: The dynamics of the chemical bond.

Includes information on modern, state-of-the-art & widely applied techniques. * Covers fundamental concepts & timely applications of the methodology in the field. * Illustrates modern procedures for collecting & processing electronic spectroscopic & structural data. * Includes case studies written by key people in the field showing application in important & topical areas of inorganic spectroscopy & electronic structure.

Spectroscopy is an analytical method used to detect and identify samples, and analyze the electronic structure and behavior of a compound. Electronic structure is the bonding of inorganic compounds that give rise to a compounds' physical properties and reactivity. The two volume set covers current development in inorganic electronic spectroscopy. Because the field is inextricably linked to the more general area of electronic structure, the volumes will cover both inorganic spectroscopy and electronic structure. This second volume includes a series of case studies demonstrating how various methods and procedures in Volume 1 can be applied to important and topical areas of inorganic spectroscopy and electronic structure

This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.

For a number of years, there existed a real gap between the science of metal complexes and that of electron spin resonance (ESR). Simple reasons account for this fact. At a certain stage of development the scientists engaged in investigations of metal complexes did not have access to ESR instrumen tation, while on the other hand, ESR theoreticians rarely had an interest in exploring the chemical applications of metal complexes. More recently chemical physicists have started to make intensive efforts to bridge the gap by applying the ESR technique to a wide range of chemical problems, particularly those involving transition metals and their complexes. In large measure the successes of the theory of the electronic structure of transition metal ions are due to the comprehensive and precise results of ESR studies by chemical physicists. On the other hand, chemists also seem to have realized lately that an immense amount of information can be obtained from ESR data. It is obvious, therefore, that a symposium bringing together the various disciplines was necessary, and there was little doubt that in such a symposium a considerable advantage could be gained from the exchange of information among scientists with different research interests. Consequently, a sym posium on "ESR of Metal Chelates" was held on March 4, 1968, at the Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy, at the Cleveland Convention Center.

Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures.