with contributions by numerous experts

With contributions by numerous experts

Axel Christian Klixbüll Jørgensen was a “Polyhistor”,one of the very few in the highly specialized science of our time.His interests and contributions in ch- istry covered the whole Periodic Table.This statement demonstrates the breadth of his interests,however,it also sheds light on the constraints of chemistry which deals with a large, yet limited number of elements. It is not surprising that Jørgensen went beyond these limits,exploring the probable or plausible ch- istry of yet unknown elements and elementary particles such as quarks. Even chemistry itself did not place rigid limits on his mind,he was able to transfer his chemical concepts to scientific problems far beyond the normal such as in astrophysics. “Structure and Bonding” is intimately associated with the name C.K. J- gensen both as initiator and author over several decades.The appearance of a special edition in memory of this great scientist is a self-evident prolongation of his many contributions to the success of this series.

Axel Christian Klixbüll Jørgensen was a “Polyhistor”,one of the very few in the highly specialized science of our time.His interests and contributions in ch- istry covered the whole Periodic Table.This statement demonstrates the breadth of his interests,however,it also sheds light on the constraints of chemistry which deals with a large, yet limited number of elements. It is not surprising that Jørgensen went beyond these limits,exploring the probable or plausible ch- istry of yet unknown elements and elementary particles such as quarks. Even chemistry itself did not place rigid limits on his mind,he was able to transfer his chemical concepts to scientific problems far beyond the normal such as in astrophysics. “Structure and Bonding” is intimately associated with the name C.K. J- gensen both as initiator and author over several decades.The appearance of a special edition in memory of this great scientist is a self-evident prolongation of his many contributions to the success of this series.

with contributions by numerous experts

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.