Computational Chemistry Investigation of Gas-phase Structures, Infrared Spectroscopy, and Dissociation Pathways of Isomeric Molecules PDF Download
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Author: Widana Kankanamge Dayangani Nirosha Kaushalya Publisher: ISBN: Category : Languages : en Pages : 86
Book Description
While chemical isomers typically have distinct properties, differentiating between them is often an analytical challenge, especially for mass spectrometric methods. Infrared multiple photon dissociation (IRMPD) spectroscopy and ion mobility spectrometry (IMS) can be useful in analysis of such isomeric compounds; however, experimental results alone do not directly provide in-depth structural information. In this thesis, computational chemistry is first used to explain experimental results and understand the conformational preference of the gas phase ions formed from the lithiation of cis-3, cis-4 and trans-4 hydroxyproline isomers and then used in a predictive manner to evaluate IRMPD spectroscopy and IMS as potential paths forward for the characterization of isomeric dye species. Finally, theoretical methods are used to begin to understand the dissociation pathways of lithiated hydroxyproline isomers in the gas phase, which is ongoing.
Author: Widana Kankanamge Dayangani Nirosha Kaushalya Publisher: ISBN: Category : Languages : en Pages : 86
Book Description
While chemical isomers typically have distinct properties, differentiating between them is often an analytical challenge, especially for mass spectrometric methods. Infrared multiple photon dissociation (IRMPD) spectroscopy and ion mobility spectrometry (IMS) can be useful in analysis of such isomeric compounds; however, experimental results alone do not directly provide in-depth structural information. In this thesis, computational chemistry is first used to explain experimental results and understand the conformational preference of the gas phase ions formed from the lithiation of cis-3, cis-4 and trans-4 hydroxyproline isomers and then used in a predictive manner to evaluate IRMPD spectroscopy and IMS as potential paths forward for the characterization of isomeric dye species. Finally, theoretical methods are used to begin to understand the dissociation pathways of lithiated hydroxyproline isomers in the gas phase, which is ongoing.
Author: Ryan Patrick Dain Publisher: ISBN: Category : Electronic dissertations Languages : en Pages : 76
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: Michael John Kullman Publisher: ISBN: Category : Electronic dissertations Languages : en Pages : 163
Book Description
Computational chemistry and mass spectrometry are two extremely useful tools that when used in conjunction with each other allow detailed knowledge of the gas-phase ions. To that end, computational chemistry, specifically density functional theory is used for theoretical to experimental frequency comparisons. This allows for insight into the reaction pathways and likely structures to be explored in detail.
Author: Takayuki Ebata Publisher: ISBN: 9789811393723 Category : Cold gases Languages : en Pages :
Book Description
This book describes advanced research on the structures and photochemical properties of polyatomic molecules and molecular clusters having various functionalities under cold gas-phase conditions. Target molecules are crown ethers, polypeptides, large size protonated clusters, metal clusters, and other complex polyatomic molecules of special interest. A variety of advanced frequency and time-domain laser spectroscopic methods are applied. The book begins with the principle of an experimental setup for cold gas-phase molecules and various laser spectroscopic methods, followed by chapters on investigation of specific molecular systems. Through a molecular-level approach and analysis by quantum chemical calculation, it is possible to learn how atomic and molecular-level interactions (van der Waals, hydrogen-bonding, and others) control the specific properties of molecules and clusters. Those properties include molecular recognition, induced fitting, chirality, proton and hydrogen transfer, isomerization, and catalytic reaction. The information will be applicable to the design of new types of functional molecules and nanoparticles in the broad area that includes applied chemistry, drug delivery systems, and catalysts.
Author: Kenneth W. Busch Publisher: Elsevier ISBN: 0080469280 Category : Science Languages : en Pages : 721
Book Description
Chiral Analysis covers an important area of analytical chemistry of relevance to a wide variety of scientific professionals. The target audience is scientific professionals with an undergraduate background in chemistry or a related discipline, specifically organic chemists, researchers in drug discovery, pharmaceutical researchers involved with process analysis or combinatorial libraries, and graduate students in chemistry. Chapters have been written with the nonspecialist in mind so as to be self-contained. * Broad coverage - spectroscopic and separation methods covered in a single volume * Up-to-date and detailed review of the various techniques available and/or under development in this field * Contributions from leading experts in the field
Author: Anouk M. Rijs Publisher: Springer ISBN: 3319192043 Category : Science Languages : en Pages : 409
Book Description
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. 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 are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Author: Widana Kankanamge Dayangani Nirosha Kaushalya
Author: Widana Kankanamge Dayangani Nirosha Kaushalya
Author: Ryan Patrick Dain
Author: Michael John Kullman
Author: Takayuki Ebata
Author: Khadjch Rajabi
Author: Gangadhar Andaluri
Author: Richard Lee
Author: Kenneth W. Busch
Author: Anouk M. Rijs
Author: Ambrish Kumar Srivastava