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 Theoretical Investigations of the Electronic Spectroscopy and Ultrafast Photochemistry of Binary Transition Metal Carbonyl Complexes written by Russell Graham McKinlay and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis is concerned with the electronic absorption spectroscopy and photochemical relaxation mechanisms of binary metal carbonyl complexes. These paradigm complexes exhibit a wide range of photoinduced vibronic coupling related phenomena that are only recently beginning to be understood with the development of modern experimental and computational techniques. These experiments have shown that after irradiation using ultrafast (femtosecond) laser pulses an unsaturated photoproduct is produced, and possibly relaxes through a conical intersection at a Jahn-Teller active geometry, on the same ultrafast timescale. However while experiment can imply the presence of conical intersection, only theoretical methods can confirm this and accurately probe the appropriate part of the potential energy surfaces relevant to this mechanism. The accurate assignment of the electronic excited states of these carbonyls is also a matter of debate with different theoretical and experimental techniques applied to these systems over the years. The large density of excited states of different character within a small energy range and the high computational expense of studying transition metal complexes with highly correlated methods presents a considerable challenge to the theoretical chemist. The research presented in this thesis falls into two main parts, firstly the electronic excited states of the binary transition metal carbonyl complexes Fe(CO)5, Cr(CO)6 and Ni(CO)4 were studied with highly correlated coupled cluster methods as well as their one-photon and two-photon absorption spectra. These results were compared with previous experimental and theoretical results. The electronic excited states and one-photon absorption spectra were also studied for the group 7 mixed-metal bimetallic carbonyls (MnTc(CO)10, MnRe(CO)10 and TcRe(CO)10) for the first time with time-dependent density functional theory (TD-DFT), the ability of TD-DFT methods to describe charge-transfer states was also investigated here. The second part of this thesis focussed on the relaxation pathways of the 2Mn(CO)5 and 1Fe(CO)4 initial photoproducts of the photodissociation of Mn2(CO)10 and Fe(CO)5 respectively using CASSCF. Both were found to relax to their lowest energy state through a Jahn-Teller induced conical intersection at a Jahn-Teller active geometry in agreement with experimental observation.
Download or read book Electronic and Vibronic Spectra of Transition Metal Complexes II written by Hartmut Yersin and published by Springer Science & Business Media. This book was released on 1997-07-16 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: The unique properties and applications of transition metal compounds have long fascinated both physicists and chemists. This volume presents theoretical and experimental studies for a deeper understanding of the electronic and vibronic properties of these compounds. In particular, an introduction into properties of spin sublevels of dd*, dÂ*, and ÂÂ* states is given, and a modern ligand field theory based on the Angular Overlap Model is presented. In experimental case studies it is shown how to characterize different types of electronic transitions using modern methods of laser spectroscopy. Consequences of spin-orbit coupling, zero-field splittings, spin-lattice relaxations, chromophore-matrix interactions, Herzberg-Teller/Franck-Condon activities, and localization/delocalization properties are treated.
Download or read book Electronic Spectra of Transitions Metal Complexes written by Vinod Jena and published by Lulu.com. This book was released on 2015-04-12 with total page 93 pages. Available in PDF, EPUB and Kindle. Book excerpt: This books will provides a conceptual parts of Electronic spectra of various transition metal complexes, which is useful for various competitive examinations.
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 2012-01-11 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 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: This book reviews current and future trends in modern chemical research, focusing on chemical structure and bonding. Covers development of electronic structure theories for transition metal complexes, orbital models and electronic structure theory and more.
Download or read book Luminescent and Photoactive Transition Metal Complexes as Biomolecular Probes and Cellular Reagents written by Kenneth Kam-Wing Lo and published by Springer. This book was released on 2015-06-30 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.
Download or read book Spectral Methods in Transition Metal Complexes written by K. Sridharan and published by Elsevier. This book was released on 2016-02-13 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectral Methods in Transition Metal Complexes provides a conceptual understanding on how to interpret the optical UV-vis, vibrational EPR, and NMR spectroscopy of transition metal complexes. Metal complexes have broad applications across chemistry in the areas of drug discovery, such as anticancer drugs, sensors, special materials for specific requirements, and catalysis, so a thorough knowledge in preparation and characterization of metal complexes, while niche, is critical. Accessible to both the seasoned researcher and the graduate student alike, this book provides readers with a single source of content that addresses spectral methods in transition metal complexes. Provides readers with a single reference on metal complexes and coordination compounds Contains more than 100 figures, tables, and illustrations to aid in the retention of key concepts Authored by a scientist with nearly 40 years of experience in research and instruction
Download or read book Electronic and Vibronic Spectra of Transition Metal Complexes II written by Hartmut Yersin and published by Springer. This book was released on 2014-03-12 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: The unique properties and applications of transition metal compounds have long fascinated both physicists and chemists. This volume presents theoretical and experimental studies for a deeper understanding of the electronic and vibronic properties of these compounds. In particular, an introduction into properties of spin sublevels of dd*, dÂ*, and ÂÂ* states is given, and a modern ligand field theory based on the Angular Overlap Model is presented. In experimental case studies it is shown how to characterize different types of electronic transitions using modern methods of laser spectroscopy. Consequences of spin-orbit coupling, zero-field splittings, spin-lattice relaxations, chromophore-matrix interactions, Herzberg-Teller/Franck-Condon activities, and localization/delocalization properties are treated.
Download or read book High Resolution Electronic Spectroscopy of Small Molecules written by Geoffrey Duxbury and published by CRC Press. This book was released on 2017-08-02 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over recent years electronic spectroscopy has developed significantly, with key applications in atmospheric chemistry, astrophysics and astrochemistry. High Resolution Electronic Spectroscopy of Small Molecules explores both theoretical and experimental approaches to understanding the electronic spectra of small molecules, and explains how this information translates to practice. Professors Geoffrey Duxbury and Alexander Alijah present the links between spectroscopy and photochemistry, and discuss theoretical treatments of the interaction between different electronic states. They provide a thorough discussion of experimental techniques, and explore practical applications. This book will be an indispensable reference for graduate students and researchers in physics and chemistry working on theoretical and practical aspects of electronic spectra, as well as atmospheric scientists, photochemists, kineticists and professional spectroscopists.
Download or read book Optical Spectra and Chemical Bonding in Transition Metal Complexes written by Thomas Schönherr and published by Springer Science & Business Media. This book was released on 2004-09-30 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts
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 Molecular Electronic Structures of Transition Metal Complexes written by Carl Johan Ballhausen and published by . This book was released on 1979 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Spectra of Transition Metal Complexes written by B.K.Kar and published by New Central Book Agency. This book was released on 2012 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to familiarize students with the concepts , methods and applications of crystal field theory as well as ligand field theory to a point where the literature on the subject can followed with much diificulty.
Download or read book Electronic and Vibronic Spectra of Transition Metal Complexes I written by Hartmut Yersin and published by Springer. This book was released on 2013-10-03 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contents: G. Blasse, Vibrational Structure in the Luminescence Spectra of Ions in Solids.- A. Ceulemans, The Doublet States in Chromium(III) Complexes. A Shell-Theoretic View.- H.-H. Schmidtke, Vibrational Progressions in Electronic Spectra of Complex Compounds Indicating Strong Vibronic Coupling.- P.E. Hoggard, Sharp-Line Electronic Spectra and Metal-Ligand Geometry.- M. Colombo, A. Hauser, H.U. Güdel, Competition Between Ligand Centered and Charge Transfer Lowest Excited States in bis Cyclometalated Rh3+ and Ir3+ Complexes.- D. Wexler, J.I. Zink, C. Reber, Spectroscopic Manifestations of Potential Surface Coupling Along Normal Coordinates in Transition Metal Complexes.
Download or read book Electronic and Vibronic Spectra of Transition Metal Complexes written by and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic and vibronic spectra of transition metal complexes written by Hartmut Yersin and published by . This book was released on 2014-01-15 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt:
