Download or read book Spectroscopic and Computational Studies of Metal thiolate Interactions in Metalloenzymes and Related Model Complexes written by Adam T. Fiedler and published by . This book was released on 2006 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Modeling Metalloenzyme Function Via Spectroscopic and Computational Methods written by Christopher S. Mullins and published by . This book was released on 2006 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: To explore the differences in reactivity and M-S bonding, a DFT investigation was carried out on derivatives of 2 and 3 . The frontier molecular orbitals and their relative energies were compared. An explanation for the differences between Ni and Zn is derived from the composition of these orbitals. DFT was also utilized to compare the effect of varied nitrogen donors and N-H---S hydrogen-bonding interactions have on metal-thiolate reactivity. To this end, three Ni complexes with diamino, diamido, and amino/amino N donors and their S-modified derivatives were compared as models for NiSOD. Recent synthetic efforts have been aimed at integrating all four donor types found in NiSOD into a single ligand. The Ni complexes synthesized were prepared to model the structure of the NiSOD active site. Characterization by spectroscopic and X-ray crystallographic techniques was employed. Sulfur-based reactivity and electrochemical studies suggest that further modification is needed to provide a suitable functional model for NiSOD.
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 Spectroscopic Studies of Gas phase Transition Metal Complexes of Cations and Cluster Ions with Methane and Water written by Christopher Copeland and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of the non-covalent interactions between metals ions and ligands such as water and methane are key to understanding many processes including solvation, homogeneous catalysis and metals in biology. Similarly, the study of interactions between transition metal ions and cluster ions with hydrocarbons is of great importance in the understanding of C-H activation reactions which are involved in generation of fuels. Gas-phase metal complexes are good models for understanding the intrinsic interactions between the metal and the ligand. Understanding the mechanisms behind these interactions can be done by characterizing the structure and bonding in the molecular reactants, products, and intermediates. This characterization is made possible by combining experimental spectroscopy with computational studies to provide insight into molecular geometries and binding characteristics of ions. In this work, we explore two non-covalent interactions involved in solvation and catalysis by studying entrance-channel complexes of the reactions of transition metal ions with water and methane respectively. The motivations, techniques, apparatus, data acquisition and analysis methods are discussed in Chapters 1 and 2. Chapter 3 discusses the electronic spectroscopy of the 7B1 and 7B2 excited states of Mn+(H2O) and Mn+(D2O) measured using photodissociation spectroscopy. Progressions in the Mn+-H2O stretch are observed in both excited states, with the in-plane-bend also observed in the first excited state of Mn+(H2O), and the out-of-plane bend observed in the second excited state of both Mn+(H2O) and Mn+(D2O). Partially resolved rotational structure in the first excited state is analyzed. Chapter 4 discusses the vibrational spectroscopy of Fex+(CH4)n. Vibrational spectra are measured for Fe2+(CH4)n (n=1-3), Fe3+(CH4)n (n=1-3), and Fe4+(CH4)4 in the C-H stretching region (2650-3100 cm−1) using photofragment spectroscopy, monitoring loss of CH4. All spectra are dominated by an intense peak around 2800 cm−1, due to the symmetric C-H stretch. Density functional theory calculations are used to identify possible structures and geometries and to predict the spectra. Chapter 5 identifies possible extensions of the Chapter 3 and 4 studies to new first, second, and third-row transition metal-water and metal-methane complexes, as well as complexes of metal cluster ions with water and methane. Lastly, Chapter 5 describes alterations to the instrument.
Download or read book Modeling the Active Sites of Metalloenzymes with Thiolate Coordination written by Curtis Eugene Moore and published by . This book was released on 2007 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nitrile Hydratase (NHase) is a bacterial enzyme which catalyzes the hydrolysis of organic nitriles to their corresponding amides. The active site of NHase contains Fe (III) or Co(III) ions in an unusual coordination sphere containing 2 amide N atoms and three S donors. The research described herein is an attempt to model this active site using two different model systems: one that generates metal-coordinated imines, and one that generates metal-coordinated amides. Using 2,20́9-dithiodibenzaldehyde and derivatives of 2,20́9-dithiodisalicylic acid as reactants, several new and interesting metal coordinated imine and metal coordinated amide complexes have been synthesized. The synthesis and crystallization of several new organic and ligand species is discussed as well. The synthesis of a Co complex that resembles the active site of NHase is reported herein, along with several other new organometallic species. Also, two projects using computational chemistry are reported: one modeling trispyrazolylborate (Tp) complexes of iron and copper, and one modeling iron, manganese, and copper complexes of pentadentate imine/phenolate ligands. Complexes of Tp ligands with relatively bulky substituents in the 3-position are subject to isomerization through a borotropic shift. Computational chemistry has shed light on the energetics behind the borotropic shift. Calculations on the CO stretching frequency of several different TpCu(I)CO complexes have been carried out in an effort to match experimental data and generate predictive values for several other species not yet synthesized. This stretching frequency can generally be directly related to the electron withdrawing/donating character of the Tp ligand attached to the metal center. Pentdentate imine/phenolate ligands can coordinate to transition metals in a number of isomers. Computational chemistry has been used to shed light on the structural preferences of the iron, manganese, and copper species. These calculations were able to match the experimental data for crystallographically characterized species, and the metal complexes were shown to have specific structural preferences depending on the identity of the metal used.
Download or read book Transition Metal Thiolate Complexes and Models for Metal Protein Interactions written by Douglas Thomas Corwin and published by . This book was released on 1990 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Metal thiolate Transitions of Metallothionein written by Gerhard Eich and published by . This book was released on 1998 with total page 46 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Machine Learning in Chemistry written by Jon Paul Janet and published by American Chemical Society. This book was released on 2020-05-28 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important
Download or read book Advances in the Development of Artificial Metalloenzymes written by Tatjana N. Parac-Vogt and published by Frontiers Media SA. This book was released on 2019-11-05 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reactions catalyzed by metalloenzymes have great potential for applications in the biotechnology and pharmaceutical industries. While only a few of these enzymes have yet been used in such applications, in the last few decades numerous efficient, selective, environmentally friendly and economical synthetic analogues have been described, including supramolecular, polymeric, nanoparticulate and lowmolecular- weight organometallic complexes, and metal organic frameworks. In this Research Topic, we present a collection of original research and review articles that show significant recent advances made in the rational design of such artificial metalloenzymes.
Download or read book Lead Its Effects on Environment and Health written by Astrid Sigel and published by Walter de Gruyter GmbH & Co KG. This book was released on 2017-04-10 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 17, entitled Lead: Its Effects on Environment and Health of the series Metal Ions in Life Sciences centers on the interrelations between biosystems and lead. The book provides an up-to-date review of the bioinorganic chemistry of this metal and its ions; it covers the biogeochemistry of lead, its use (not only as gasoline additive) and anthropogenic release into the environment, its cycling and speciation in the atmosphere, in waters, soils, and sediments, and also in mammalian organs. The analytical tools to determine and to quantify this toxic element in blood, saliva, urine, hair, etc. are described. The properties of lead(II) complexes formed with amino acids, peptides, proteins (including metallothioneins), nucleobases, nucleotides, nucleic acids, and other ligands of biological relevance are summarized for the solid state and for aqueous solutions as well. All this is important for obtaining a coherent picture on the properties of lead, its effects on plants and toxic actions on mammalian organs. This and more is treated in an authoritative and timely manner in the 16 stimulating chapters of Volume 17, which are written by 36 internationally recognized experts from 13 nations. The impact of this recently again vibrant research area is manifested in nearly 2000 references, over 50 tables and more than 100 illustrations (half in color). Lead: Its Effects on Environment and Health is an essential resource for scientists working in the wide range from material sciences, inorganic biochemistry all the way through to medicine including the clinic ... not forgetting that it also provides excellent information for teaching.
Download or read book Iron Porphyrins written by A. B. P. Lever and published by Wiley-VCH. This book was released on 1989-03-31 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: Porphyrins play a vital role in many biological functions including oxygen transport, electron transfer and catalyzing the incorporation of oxygen into other molecules. This current survey discusses the use of modern physical techniques to probe porphyrin structure and function. The authors review the data available through a particular technique and show what can be learned therefrom about the (electronic) structure and function of biologically important porphyrins. The techniques include magnetic circular dichroism, X-ray absorption fine structure (EXAFS) and Mössbauer spectroscopies. All contributors are well known in their respective fields, enjoying world-wide reputation.
Download or read book Computational Photochemistry written by Massimo Olivucci and published by Elsevier. This book was released on 2005-10-20 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials. * Provides an overview of computational photochemistry, dealing with principles and applications* Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials* Written by experts in computational photochemistry
Download or read book X Ray Absorption and X Ray Emission Spectroscopy written by Jeroen A. van Bokhoven and published by John Wiley & Sons. This book was released on 2016-03-21 with total page 940 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the last two decades, remarkable and often spectacular progress has been made in the methodological and instrumental aspects of x–ray absorption and emission spectroscopy. This progress includes considerable technological improvements in the design and production of detectors especially with the development and expansion of large-scale synchrotron reactors All this has resulted in improved analytical performance and new applications, as well as in the perspective of a dramatic enhancement in the potential of x–ray based analysis techniques for the near future. This comprehensive two-volume treatise features articles that explain the phenomena and describe examples of X–ray absorption and emission applications in several fields, including chemistry, biochemistry, catalysis, amorphous and liquid systems, synchrotron radiation, and surface phenomena. Contributors explain the underlying theory, how to set up X–ray absorption experiments, and how to analyze the details of the resulting spectra. X-Ray Absorption and X-ray Emission Spectroscopy: Theory and Applications: Combines the theory, instrumentation and applications of x-ray absorption and emission spectroscopies which offer unique diagnostics to study almost any object in the Universe. Is the go-to reference book in the subject for all researchers across multi-disciplines since intense beams from modern sources have revolutionized x-ray science in recent years Is relevant to students, postdocurates and researchers working on x-rays and related synchrotron sources and applications in materials, physics, medicine, environment/geology, and biomedical materials
Download or read book Iron containing Enzymes written by Sam P. De Visser and published by Royal Society of Chemistry. This book was released on 2011 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mononuclear iron containing enzymes are important intermediates in bioprocesses and have potential in the industrial biosynthesis of specific products. This book features topical review chapters by leaders in this field and its various sub-disciplines.
Download or read book Activation of Small Molecules written by William B. Tolman and published by John Wiley & Sons. This book was released on 2006-12-13 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first to combine both the bioinorganic and the organometallic view, this handbook provides all the necessary knowledge in one convenient volume. Alongside a look at CO2 and N2 reduction, the authors discuss O2, NO and N2O binding and reduction, activation of H2 and the oxidation catalysis of O2. Edited by the highly renowned William Tolman, who has won several awards for his research in the field.
Download or read book American Doctoral Dissertations written by and published by . This book was released on 1999 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ionic Interactions in Natural and Synthetic Macromolecules written by Alberto Ciferri and published by John Wiley & Sons. This book was released on 2012-01-04 with total page 723 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a comprehensive study of the subject of ionic interactions in macromolecules. The first parts of the book review and analyze the conventional treatments of fixed charges (e.g. in polyelectrolytes and polyampholytes), including screening and condensation by mobile ions. The interaction of ions with less polar sites on the macromolecule (e.g. amide bonds), and the origin of the lyotropic effects (focusing on binding versus condensation) will also be extensively addressed. The book also explores complex micellar organizations involving charged macromolecules (e.g. DNA) and low-molecular-weight ampholytes and strong protein associations. The resulting structures are relevant to a variety of functional biological systems and synthetic analogs. The contribution of electrostatic and hydrophobic interaction to the stability of proteins and other supramolecular structures will also be analyzed. There are chapters on applications such as deionization and cosmetic formulation. This 21-chapter book is divided into three sections: Fundamentals Mixed Interactions Functions and Applications
