Download or read book A Theoretical Study of the Electronic Structure of Transition metal Complexes written by James W. Richardson and published by . This book was released on 1956 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book A THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF TRANSITION METAL COMPLEXES written by and published by . This book was released on 1956 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: A single theoretical approach to the understanding of the electronic structnre and properties of transitionmetal complexes is developed which is applicable to any such system regardless of the experimentally measured magnetic properties. This approach combines the quantitative advantages of the physical or crystalline field theory with the intuitive advantages of the chemical or hybrid orbital theory. Results are presented from a semi-empirical treatment of the fluoride and ammonin ligands, and the approximations inherent in the theory and calculations are exposed for their bearing upon the conclusions. 117 references. (C.H.).

Download or read book Spectroscopy and Electronic Structure of Transition Metal Complexes written by Dimitrios A. Pantazis and published by . This book was released on 2019-11-19 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Electronic Structure and Properties of Transition Metal Compounds written by Isaac B. Bersuker and published by John Wiley & Sons. This book was released on 2010-12-01 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Molecular Electronic Structures of Transition Metal Complexes II written by David Michael P. Mingos and published by Springer Science & Business Media. This book was released on 2012-01-11 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B.T Sutcliffe: Chemistry as a “Manifestation of Quantum Phenomena” and the Born–Oppenheimer Approximation?- A.J. McCaffery: From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum.- M. Atanasov, D. Ganyushin, K. Sivalingam and F. Neese: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions.- R.S. Berry and B.M. Smirnov: The Phase Rule: Beyond Myopia to Understanding.

Download or read book Molecular Electronic Structures of Transition Metal Complexes I written by David Michael P. Mingos and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Theoretical Studies of the Electronic Structure and Bonding in Some Transition Metal Complexes of Vanadium Chromium Iron Nickel and Palladium written by Douglas Jay Gordon and published by . This book was released on 1981 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Orbitals of Transition Metal Complexes written by Yves Jean and published by Oxford University Press. This book was released on 2005-03-24 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book starts with the most elementary ideas of molecular orbital theory and leads the reader progressively to an understanding of the electronic structure, geometry and, in some cases, reactivity of transition metal complexes. The qualitative orbital approach, based on simple notions such as symmetry, overlap and electronegativity, is the focus of the presentation and a substantial part of the book is associated with the mechanics of the assembly of molecular orbital diagrams. The first chapter recalls the basis for electron counting in transition metal complexes. The main ligand fields (octahedral, square planar, tetrahedral, etc.) are studied in the second chapter and the structure of the "d block" is used to trace the relationships between the electronic structure and the geometry of the complexes. The third chapter studies the change in analysis when the ligands have pi-type interactions with the metal. All these ideas are then used in the fourth chapter to study a series of selected applications of varying complexity (e.g. structure and reactivity). The fifth chapter deals with the "isolobal analogy" which points out the resemblance between the molecular orbitals of inorganic and organic species and provides a bridge between these two subfields of chemistry. The last chapter is devoted to a presentation of basic Group Theory with applications to some of the complexes studied in the earlier chapters.

Download or read book Transition Metals in Coordination Environments written by Ewa Broclawik and published by Springer. This book was released on 2019-03-16 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Electronic Structure Correlation Effects and Physical Properties of D and F metals and Their Compounds written by Valentin Yu Irkhin and published by Cambridge Int Science Publishing. This book was released on 2007 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Special attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional questions which are treated in detail in the book: the influence of density of states singularities on electron properties; many-electron description of strong itinerant magnetism; mechanisms of magnetic anisotropy; microscopic theory of anomalous transport phenomena in ferromagnets. Besides considering classical problems of solid state physics as applied to transition metals, modern developments in the theory of correlation effects in d- and f-compounds are considered within many-electron models. The book contains, where possible, a simple physical discussion. More difficult questions are considered in Appendices.

Download or read book Theoretical Studies of Transition Metal Complexes and Surfaces written by Shen-Shu Sung and published by . This book was released on 1984 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Transition Metal Oxides written by P. A. Cox and published by Oxford University Press. This book was released on 2010-08-19 with total page 295 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal oxides form a series of compounds with a uniquely wide range of electronic properties. They have important applications as dielectrics,semiconductors, and metals, and as materials for magnetic and optical uses. The recent discovery of `high temperature' superconductors has brought the attention of a wide scientific community to this area and has highlighted the problems involved in trying to understand transition metal oxides. The present book is not primarily about Tc superconductors, although their main properties are discussed in the final sections. The main aim is to describe the varied electronic behaviour shown by transition metal oxides, and to discuss the different types of theoretical model that have been proposed to interpret it. It is intended to provide an introduction to this fascinating and difficult field, at a level suitable for graduate students and other research workers with a background in solid- state chemistry or physics.

Download or read book Electronic Spectroscopy and Photochemistry of Small Transition Metal Complexes Studies Via Coupled Cluster Calculations and Wavepacket Propagation written by Sébastien Villaume and published by . This book was released on 2005 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic spectroscopy and photochemistry of small transition metal complexes studied via Coupled Cluster calculations and wavepacket propagation. The scope of this thesis in computational and theoretical chemistry is the study of the electronic spectroscopy and the photochemistry of transition metal compounds. These molecules are characterized by a high density of electronic excited states of different nature in the UV-Visible energy window. The relative position and the character of these excited states are controlled by the nature of the metal center and surrounding ligands which influence light-induced reactivity. The theoretical study of the photochemistry of these systems requires approaches based on highly correlated methods of quantum chemistry. The first part of the thesis describes quantum chemical methods and quantum dynamical formalism used in this work. The second chapter presents the study of the intramolecular rearrangement in trifluorophosphorane PH2F3. The third part focuses on the electronic spectroscopy of Cr(CO)6 the photodissociation processes that lead to the departure of a carbonyl. The fourth chapter deals with the detailed study of the electronic structure of the MCH+2 (M=Fe, Co, Ni) series. The fifth part is dedicated to the absorption and emission spectroscopy of a metal to ligand charge transfer states of HRe(CO)3(H-DAB). The last part is devoted to the photochemistry of RCo(CO)4 (R=H, CH3) studied via ab initio and TD-DFT calculations and a quantum dynamical simulation of the competitive photodissociation of axial ligands CO and H in the case oh HCo(CO)4.

Download or read book Quantum Chemistry The Challenge of Transition Metals and Coordination Chemistry written by A. Veillard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Studies Into the Electronic Structure of Transition Metal Complexes written by John A. Land and published by . This book was released on 1977 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electronic Structure Theory Studies of Organometallic Clusters of the Precious Transition Metal Group written by Bappaditya Chatterjee and published by . This book was released on 2003 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Elucidating the Electronic Structure of Transition Metal Complexes Featuring Redox Active Ligands written by Linus Kai Ho Chiang and published by . This book was released on 2014 with total page 187 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis a number of projects involving the design and characterization of complexes bearing redox active ligands are described. Focusing on the phenolate containing ligands, the properties and electronic structure of their corresponding metal complexes were studied by a series of experimental (i.e. electrochemistry, UV-Vis-NIR, EPR, rR etc.) and theoretical (DFT) methods. Specifically, the redox processes of these metal complexes were tuned by varying the para-ring substituents. In one study, nickel-salen (salen is a common abbreviation for N2O2 bis-Schiff-base bis-phenolate ligands) complexes were investigated, where the oxidation potentials of the ligand were predictably decreased as the electron donating ability of the para-ring substituents was increased (NMe2 > OMe > tBu > CF3). Interestingly, the oxidation of these geometrically-symmetric complexes afforded an asymmetric electronic structure in a number of cases, in which the ligand radical was localized on one phenolate rather than delocalized across the ligand framework. This difference in electronic structure was found to be dependent on the electron donating ability of the substituents; a delocalized ligand radical was observed for electron-withdrawing substituents and a localized ligand radical for strongly donating substituents. These studies highlight that para-ring substituents can be used to tune the electronic structure (metal vs. ligand based, localized vs. delocalized radical character) of metallosalen complexes. To evaluate if this electronic tuning can be applied to the metal center, a series of cobalt complexes of these salen ligands were prepared. Indeed, the electronic properties of the metal center were also significantly affected by para-ring substitution. These cobalt-salen complexes were tested as catalysts in organometallic radical-mediated polymerizations, where the most electron rich complexes displayed the best conversion rates. With a firm understanding of the role that the para-ring substituent can play in influencing the electronic structure and reactivity of metallosalen complexes in catalysis, two novel iron complexes, which contain a number of redox active phenolate fragments, were prepared. In addition, these iron-complexes feature a chiral bipyrrolidine backbone. Ligands with this chiral diamine backbone bind metals ions diastereoselectively owing to its increased rigidity, which is critical to stereoselectivity in catalysis. A symmetric (with two phenolates) ligand was prepared by reported methods, and a novel route to synthesize an asymmetric ligand (one phenolate and one pyridine) from symmetric starting materials was established. The neutral iron-complexes were found to be high spin (S = 5/2), and can undergo ligand based oxidation to form an antiferromagnetically-coupled (Stotal = 2) species. The results presented will serve as the basis for catalyst development using complexes of similar ligands.