Photoelectron Spectroscopy and Computational Studies of Electron Delocalization in Organometallic Complexes (PHD). PDF Download
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Author: Fan Hua-Jun
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Author: Fan Hua-Jun
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 472
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The research outlined in this dissertation focuses on understanding the role of metal-sulfur interactions as applied to bioinorganic and organometallic systems. This metal-sulfur interaction is analyzed using both gas-phase photoelectron spectroscopy (PES) and density functional theory (DFT). Gas-phase photoelectron spectroscopy is the most direct probe of electronic structure and is used in these studies to probe the molecular orbital energy levels of these model compounds, giving rise to an understanding of the metal and sulfur orbital interactions and characters (i.e. is an orbital primarily metal or sulfur based). Using density functional theory, orbital energies, overlap, and characters can be calculated and complement the PES experiments allowing for a detailed understanding of the electronic structure. The first part of my dissertation explains the design and implementation of a dual source gas-phase ultraviolet/X-ray photoelectron spectrometer (UPS/XPS). This gas-phase UPS/XPS can be used to quantify the bonding/antibonding character of frontier molecular orbitals, with specific applications to metal-sulfur interactions, allowing for a thorough analysis of the metal-sulfur interaction. The second part of the dissertation explores using model complexes, of the type Cpsub2subV(dithiolate) (where Cp is cyclopentadienyl and dithiolate is 1,2-ethenedithiolate or 1,2-benzenedithiolate), along with PES and DFT calculations to investigate the role of the pyranopterindithiolate cofactor and the dsup1supelectron configuration in modulating the redox potential and electron transfer in the active sites of molybdenum enzymes. This study shows that the dsup1supelectronic configuration offers a low energy electron transfer pathway for the reoxidation of the active site molybdenum center. The third part of the dissertation explores the use of model compounds that specifically focus on iron-thiolate interactions in biological systems, and the effect of electronic energy matching and sterics on the oxidation potential of this interaction. This study has shown that the metal-sulfur interaction is sensitive to the orientation of the thiolate ligand, and that during oxidation an"electronic-buffering effect"makes assigning a formal oxidation state to the metal center almost meaningless. All of these studies illustrate how the thiolate ligand can modulate the electron density and oxidation potential of the metal-sulfur interaction and the implication of this interaction to biological electron transfer.
Author:
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Category : Dissertations, Academic
Languages : en
Pages : 870
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![Photoelectron Spectroscopy of Organometallic Compounds [microform] PDF](https://books.google.com/books/content/images/frontcover/YQYovwEACAAJ?fife=w80-h100)
Author: Jingcun Wu
Publisher: National Library of Canada = Bibliothèque nationale du Canada
ISBN: 9780612286917
Category : Organometallic compounds
Languages : en
Pages : 228
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High resolution gas phase photoelectron spectra are reported for a series of trimethylphosphine substituted tungsten carbonyls and cyclopentadienyl derivatives of indium (CpIn) and thallium (CpTl). The advantages of using monochromatic synchrotron radiation PES for studying the electronic structure of organometallic molecules are demonstrated.
Author:
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Category :
Languages : en
Pages :
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Author: Karen C. ed Hegener
Publisher:
ISBN: 9780878661558
Category : Universities and colleges
Languages : en
Pages : 624
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Author: American Chemical Society. Committee on Professional Training
Publisher:
ISBN: 9780841227231
Category : Science
Languages : en
Pages : 1700
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Author: Jon Paul Janet
Publisher: American Chemical Society
ISBN: 0841299005
Category : Science
Languages : en
Pages : 189
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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
Author: Thomas P. Fehlner
Publisher: Springer Science & Business Media
ISBN: 1489924590
Category : Science
Languages : en
Pages : 409
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There is a certain fascination associated with words. The manipulation of strings of symbols according to mutually accepted rules allows a language to express history as well as to formulate challenges for the future. But language changes as old words are used in a new context and new words are created to describe changing situations. How many words has the computer revolution alone added to languages? "Inorganometallic" is a word you probably have never encountered before. It is one created from old words to express a new presence. A strange sounding word, it is also a term fraught with internal contradiction caused by the accepted meanings of its constituent parts. "In organic" is the name of a discipline of chemistry while "metallic" refers to a set of elements constituting a subsection of that discipline. Why then this Carrollian approach to entitling a set of serious academic papers? Organic, the acknowledged doyenne of chemistry, is distinguished from her brother, inorganic, by the prefix "in," i. e. , he gets everything not organic. Organometallic refers to compounds with carbon-metal bonds. It is simple! Inorganometallic is everything else, i. e. , compounds with noncarbon-metal element bonds. But why a new term? Is not inorganic sufficient? By virtue of training, limited time, resources, co-workers, and so on, chemists tend to work on a specific element class, on a particular compound type, or in a particular phase. Thus, one finds element-oriented chemists (e. g.
Author: Robert H. Crabtree
Publisher: John Wiley & Sons
ISBN: 0471718750
Category : Science
Languages : en
Pages : 600
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Book Description
Fully updated and expanded to reflect recent advances, this Fourth Edition of the classic text provides students and professional chemists with an excellent introduction to the principles and general properties of organometallic compounds, as well as including practical information on reaction mechanisms and detailed descriptions of contemporary applications.
