Author: Publisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
Low Pressure Infrared Multiple-photon Dissociation Dynamics of Gaseous Ion-molecule Complexes
Author: Mass-selected Infrared Multiple-photon Dissociation as a Structural Probe of Gaseous Ion-molecule Complexes
Author: Richard Alexander MartaPublisher:
ISBN:
Category :
Languages : en
Pages : 290
Book Description
Mass-selected infrared multiple photon spectroscopy (IRMPD), Fourier transform ion cyclotron resonance (FT-ICR) kinetic experiments, RRKM and electronic structure calculations have been performed in order to propose a complex mechanism involving the formation of the proton-bound dimer of water (H5O2) from 1,1,3,3-tetrafluorodimethyl ether. It has been found that the reaction is facilitated by a series of sequential exothermic bimolecular ion-molecule reactions. Evidence for the dominant mechanistic pathway involving the reaction of CF2H-O=CHF2, an ion of m/z 99, with water is presented. The primary channel occurs via nucleophilic attack of water on the ion of m/z 99 (CF2H-O=CHF), to lose formyl fluoride and yield protonated difluoromethanol (m/z 69). Association of a second water molecule with protonated difluoromethanol generates a reactive intermediate which decomposes via a 1,4-elimination to release hydrogen fluoride and yield the proton-bound dimer of water and formyl fluoride (m/z 67). The 1,4-elimination of hydrogen fluoride is found to be strongly supported by the results of both RRKM theory and electronic structure calculations. Lastly, the elimination of formyl fluoride occurs by the association of a third water molecule to produce H5O2 (m/z 37). The most probable isomeric forms of the ions with m/z 99 and 69 were found using IRMPD spectroscopy and electronic structure theory calculations. Thermochemical information for reactant, transition and product species was obtained using MP2/aug-cc-pVQZ//MP2(full)/6-31G(d) level of theory.
Chiral Analysis
Author: Kenneth W. BuschPublisher: 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
Infrared Multiple Photon Dissociation Spectra of Gaseous Ions
Author: Dilrukshi Manjalika Patuwathavithana PeirisPublisher:
ISBN:
Category : Fourier transformations
Languages : en
Pages : 316
Book Description
Structures of Gaseous Ions by Infrared Multiple Photon Dissociation (IRMPD) Spectroscopy
Author: Khadjch RajabiInvestigation of Gas-phase Metal Ion Complexes Using Infrared Multiple Photon Dissociation Spectroscopy and Density Functional Theory Calculations
Author: Ryan Patrick DainPublisher:
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.
Infrared Spectroscopic and Theoretical Characterization of a Selection of Biologically Relevant Gaseous Ionic Complexes
Author: Jonathan K. MartensPublisher:
ISBN:
Category :
Languages : en
Pages : 277
Book Description
The structures of gaseous sodiated poly(alanines), Ala8-12 Na+, were studied using infrared multiple photon dissociation (IRMPD) spectroscopy complimentarily to molecular dynamics and quantum chemical methods.
American Doctoral Dissertations
Author: Publisher:
ISBN:
Category : Dissertation abstracts
Languages : en
Pages : 784
Book Description
Structures of Gaseous Ions by Infrared Multiple Photon Dissociation (IRMPD) Spectroscopy
Author: Khadjch RajabiPublisher:
ISBN:
Category : Infrared spectroscopy
Languages : en
Pages : 0
Book Description
Practical Aspects of Trapped Ion Mass Spectrometry, Volume IV
Author: Raymond E. MarchPublisher: CRC Press
ISBN: 1420083724
Category : Science
Languages : en
Pages : 952
Book Description
Reflecting the substantial increase in popularity of quadrupole ion traps and Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometers, Practical Aspects of Trapped Ion Mass Spectrometry, Volume IV: Theory and Instrumentation explores the historical origins of the latest advances in this expanding field. It covers new methods for trapp