Infrared Spectra and Density Functional Theoretical Calculation of Transition Metal Oxide Reaction with Monochloromethane PDF Download
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Author: Yanying Zhao
Publisher:
ISBN:
Category : Science
Languages : en
Pages :
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Author: Yanying Zhao
Publisher:
ISBN:
Category : Science
Languages : en
Pages :
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Author: Mark Stauffer
Publisher: BoD – Books on Demand
ISBN: 9535126806
Category : Science
Languages : en
Pages : 442
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Book Description
The goal of this book is to present an overview of applications of molecular spectroscopy to investigations in organic and inorganic materials, foodstuffs, biosamples and biomedicine, and novel characterization and quantitation methods. This text is a compilation of selected research articles and reviews covering current efforts in various applications of molecular spectroscopy. Sections 1 and 2 deal, respectively, with spectroscopic studies of inorganic and organic materials. Section 3 provides applications of molecular spectroscopy to biosamples and biomedicine. Section 4 explores spectroscopic characterization and quantitation of foods and beverages. Lastly, Section 5 presents research on novel spectroscopic methodologies. Overall, this book should be a great source of scientific information for anyone involved in characterization, quantitation, and method development.
Author: Angelo David Stuart Citra
Publisher:
ISBN:
Category :
Languages : en
Pages : 428
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Author: Binyong Liang
Publisher:
ISBN:
Category :
Languages : en
Pages : 536
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Author: Ryan Patrick Dain
Publisher:
ISBN:
Category : Electronic dissertations
Languages : en
Pages : 76
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Book Description
A combination of theoretical chemistry and "action" spectroscopy has become the most used tool for the exploration of gas-phase molecular ions. In this study, density functional theory (DFT) calculations were used to test the validity of conclusions drawn from the results of a matrix-isolation infrared (MI-IR) experiment and develop a modeling method that could be used for metal-coordinating chlorate ion pairs. That modeling method was then used in comparison with experimental infrared multiple photon dissociation (IRMPD) spectroscopy to determine the structures of metal-chlorate anions. In addition to structural information, the effect of the modeling method on spectral correlation was also investigated.
Author: William Douglas Bare
Publisher:
ISBN:
Category :
Languages : en
Pages : 726
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Author: Carolyn Evans Sheffield
Publisher:
ISBN:
Category : Electronic dissertations
Languages : en
Pages : 108
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Pulsed laser flash photolysis of M(CO)6 (M = Cr, W) in cyclohexane with a small amount of benzene results in three sequential reactions. The first is the photodissociation of the parent to yield a M(CO)5:C6H12 complex, which takes place faster than the time resolution of our experiments. The second reaction is the replacement of the cyclohexane ligand with benzene to form a M(CO)5:C6H6 complex, in which benzene is coordinated to the metal via one side of the ring. This complex then falls apart in solution as M(CO)5 coordinates with a trace impurity in the solution that is likely water. Kinetic studies over a range of temperatures result in the following activation energies: 39 kJ/mol for the dissociation of W(CO)5:C6H6; 30 kJ/mol for conversion of Cr(CO)5:C6H12 to Cr(CO)5:C6H6; 33 kJ/mol for the dissociation of Cr(CO)5:C6H6. DFT calculations of binding energies for each complex suggest that all reactions proceed through a combination of an associative and dissociative mechanism. Further calculations of carbonyl vibrational frequencies for 13 weak metal--solvent complexes using three different density functionals: B3LYP, M06, and M06-L allowed us to calculate scale factors for predicting experimental vibrational frequencies. The scale factors are: 0.952 for B3LYP, 0.943 for M06, and 0.957 for M06-L. Using these scale factors leads to average errors in predicted experimental vibrational frequencies of less than 1% for each functional.
Author: Houqian Li
Publisher:
ISBN:
Category : Chemical kinetics
Languages : en
Pages : 0
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The reaction mechanism and site requirements of cooperative C-C coupling and self-deoxygenation catalyzed by Lewis acid-base pairs on mixed metal oxides was elucidated with the combination of diffuse reflectance infrared Fourier transform spectroscopy-mass spectroscopy (DRIFTS-MS) measurements, kinetic study, isotopic study, and density functional theory (DFT) calculations. The complex reaction network as well as the mixed metal oxides were dissected and investigated. Over Zn1Zr10Oz, acetone enolate was detected by infrared spectroscopy and the C-C coupling was found following Eley-Rideal mechanism where a surface enolate reacts with a gas phase acetone and produces an acetone dimer. The acetone surface reaction was probed by DRIFTS-MS system on ZrO2 and Zn1Zr10Oz to examine the reaction pathway of acetone to isobutene as well as the roles of incorporated ZnÎþ+. An acetone trimer, 2,6-dimethyl-2,5-heptadien-4-one (phorone-A) which was formed via aldol condensation of mesityl oxide enolate and acetone, was hypothesized as direct precursor of isobutene. This key intermediate can only be detected on Zn1Zr10Oz but not on ZrO2 which is likely caused by weaker acidity and stronger basicity over former material. However, the DRFITS-MS measurements were performed in the absence of water and water can possibly mediate reaction pathway. Kinetic study combined with DFT calculation was performed to provide detailed insights. From in situ DRIFTS and solid state nuclear magnetic resonance results, water does not introduce Bronsted acidity onto the surface of Zn1Zr10Oz. Instead, presence of water hinders dehydration of diacetone alcohol but facilitates decomposition of this intermediate which enables stable production of isobutene from diacetone alcohol intramolecular rearrangement under appropriate conditions. The ZnxTiyOz mixed metal oxides with preferential exposure of TiO2 (101) or (001) facet were used to investigate the site requirements at molecular-level. Hydroxyls with faster hydrogen transfer rate on ZnxTiyOz (101) likely facilitate diacetone alcohol decomposition and hinder formation of mesityl oxide more efficiently. This work demonstrates the reaction mechanism and site requirements for producing value-added chemicals from abundant biomass-derived precursors. Such strategies to investigate complex reaction network and materials also provide an example of studying similar complicated systems and are potentially of broader impact in other catalytic applications.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 16
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Book Description
Transition metal-molecular complexes produced in a molecular beam are mass-selected and studied with infrared laser photodissociation spectroscopy. Metal complexes with carbon monoxide, carbon dioxide, nitrogen, water, acetylene or benzene are studied for a variety of metals. The number and intensity of infrared active bands are compared to the predictions of density functional theory calculations to derive structures, spin states and coordination numbers in these systems. These studied provide new insights into subtle details of metal-molecular interactions important in heterogeneous catalysis, metal-ligand bonding and metal ion solvation.
Author: Arvi Rauk
Publisher: John Wiley & Sons
ISBN: 0471461849
Category : Science
Languages : en
Pages : 360
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Book Description
A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
