Theoretical Methods for Vibrational Spectroscopy and Collision Induced Dissociation in the Gas Phase

2014 ◽  
pp. 99-151 ◽  
Author(s):  
Marie-Pierre Gaigeot ◽  
Riccardo Spezia
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Collision Induced Dissociation ◽  
Theoretical Methods

A vibrational spectroscopic and computational study of the structures of protonated imidacloprid and its fragmentation products in the gas phase

2021 ◽  
Vol 23 (5) ◽  
pp. 3377-3388
Author(s):  
Kelsey J. Menard ◽  
Jonathan Martens ◽  
Travis D. Fridgen
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
Unimolecular Decomposition ◽  
Decomposition Products

Vibrational spectroscopy and computational chemistry studies were combined with the aim of elucidating the structures of protonated imidacloprid (pIMI), and its unimolecular decomposition products.

Rapid Evaluation of Suitable Substrates with High Affinity to Artificial Caffeine Receptors by MS Based Techniques

2005 ◽  
Vol 60 (10) ◽  
pp. 1077-1082 ◽  
Author(s):  
Daniela Mirk ◽  
Heinrich Luftmann ◽  
Siegfried R. Waldvogel
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Collision Induced Dissociation ◽  
Rapid Evaluation ◽  
Tandem Mass ◽  
Binding Affinities ◽  
Electrospray Tandem Mass Spectrometry ◽  
Relative Stabilities ◽  
Receptor Complexes ◽  
High Affinity

A modification of our triphenylene ketal based receptor facilitates electrospray tandem mass spectrometry investigations. Binding affinities of eleven potential substrates, e.g. caffeine and other xanthine alkaloids, are probed in the gas phase with collision induced dissociation. The relative stabilities of the substrate-receptor complexes are rapidly determined and the findings are correlated with the corresponding results in solution.

Chemical Properties of Zwitterionic Imidazolium Alkanecarboxylates Studied in Gas-Phase by Electrospray Ionization – Collision-Induced Dissociation / Cviterjonu Tipa Imidazolija Alkānkarboksilātu Ķīmiskās Īpašības Gāzes Fāzē, Kas Pētītas Ar Elektroizsmidzināšanas Jonizāciju – Sadursmju Inducēto Disociāciju

2012 ◽  
Vol 51 (3) ◽  
pp. 249-256
Author(s):  
A. Podjava ◽  
P. Mekss ◽  
A. Zicmanis ◽  
S. Krasnov
Keyword(s):  
Gas Phase ◽  
Chemical Properties ◽  
Collision Induced Dissociation ◽  
Potassium Ions ◽  
Hydrogen Deuterium Exchange ◽  
Carboxylate Group ◽  
Hydrogen Deuterium ◽  
Ionization Mode ◽  
Sodium And Potassium ◽  
Phase Chemical

Gas-phase chemical properties of several (1-methylimidazol-3-io)-alkane-1-carboxylates (alkane=ethane, propane and butane) have been investigated in this study. These substances are synthesized using classical transformations and analyzed in positive ionization mode using collision-induced dissociation (0-50 eV). These experiments were carried out in both deuterated and undeuterated solvent media. The data obtained in this study show, that carboxylate group weakly influences fragmentation of zwitterionic imidazolium carboxylates in positive electrospray mode. On the other hand, these compounds exert a tendency to form various adducts with sodium and potassium ions and to participate in hydrogen/deuterium exchange in the gas phase.

Collision-Induced Dissociation of Highly Excited NO2in the Gas Phase and on MgO (100) Surfaces

1997 ◽  
pp. 291-303
Author(s):  
A. Sanov ◽  
D. W. Arnold ◽  
M. Korolik ◽  
H. Ferkel ◽  
C. R. Bieler ◽  
...  
Keyword(s):  
Gas Phase ◽  
Collision Induced Dissociation
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