Gas-phase formation of protonated benzene during collision-induced dissociation of certain protonated mono-substituted aromatic molecules produced in electrospray ionization

2010 ◽  
Vol 24 (11) ◽  
pp. 1707-1716 ◽  
Author(s):  
Min Li ◽  
Mingxiang Lin ◽  
Abu M. Rustum
Keyword(s):  
Electrospray Ionization ◽  
Gas Phase ◽  
Phase Formation ◽  
Collision Induced Dissociation ◽  
Aromatic Molecules

Diastereoisomeric proton-bound complexes of 1,5-diaza-cis-decalin in the gas phase

2009 ◽  
Vol 74 (2) ◽  
pp. 243-254 ◽  
Author(s):  
Jana Roithová
Keyword(s):  
Mass Spectrometry ◽  
Nitrogen Atom ◽  
Dft Calculations ◽  
Electrospray Ionization ◽  
Gas Phase ◽  
Energy Difference ◽  
Ion Pair ◽  
Collision Induced Dissociation ◽  
Chiral Effects

Diastereoisomeric proton-bound complexes of 1,5-diaza-cis-decalin (1) with butan-2-amine (2) are studied by means of the DFT calculations and mass spectrometry. The calculations reveal that 2 is bound via proton to only one nitrogen atom of the bicyclic base 1. The homochiral complex is favored by about 4 kJ/mol over the heterochiral complex. For a more loosely bound ion-pair complex [(1H)I(2H)]+ of the protonated bases 1 and 2 with an iodine counterion the energy difference drops to about 2 kJ/mol. Chiral effects in the formation of [(1)H(2)]+ are studied by the collision-induced dissociation of [(1H)I(2H)]+ generated by the electrospray ionization of the solution of [1·Cu(OH)I] and 2 in acetonitrile. The dominant fragmentation of [(1H)I(2H)]+ leads to 1·H+ and 2·HI, which is at small collision energies accompanied by the elimination of HI leading to the desired [(1)H(2)]+ ion. The chiral effect of 1.2 is determined in favor for the formation of the homochiral complex [(1)H(2)]+.

Generation of Gas-Phase VO2+, VOOH+, and VO2+−Nitrile Complex Ions by Electrospray Ionization and Collision-Induced Dissociation

2006 ◽  
Vol 110 (41) ◽  
pp. 11627-11635 ◽  
Author(s):  
Zack Parsons ◽  
Chris Leavitt ◽  
Thanh Duong ◽  
Gary S. Groenewold ◽  
Garold L. Gresham ◽  
...  
Keyword(s):  
Electrospray Ionization ◽  
Gas Phase ◽  
Collision Induced Dissociation ◽  
Complex Ions

Electrospray ionization mass spectrometry of the cerium(III)-phosphomolybdate complex (NH4)11Ce(PMo11O39)2

2010 ◽  
Vol 1264 ◽  
Author(s):  
Travis Henry Bray ◽  
Roy Copping ◽  
David K. Shuh ◽  
John Gibson
Keyword(s):  
Mass Spectrometry ◽  
Electrospray Ionization ◽  
Gas Phase ◽  
Ion Trap ◽  
Quadrupole Ion Trap ◽  
Collision Induced Dissociation ◽  
Ion Trap Mass Spectrometry ◽  
Ionization Mass ◽  
Naturally Occurring ◽  
Gas Phase Ions

AbstractElectrospray ionization quadrupole ion trap mass spectrometry of the ammonium lanthanide(III) phosphomolybdate complex (NH4)11Ce(III)(PMo11O39)2 has been conducted revealing the Ce-POM complexes H2Ce(III)P2Mo22O753- and Ce(III)PMo11O382- as the primary Ce species in 10 mM solutions. From the complex isotopic fingerprints produced through the assembly of multiple molybdenum atoms, a transition metal with seven naturally occurring isotopes, the identities of larger ions were confirmed via successive collision induced dissociation (CID) studies of the gas phase ions. The result of these CID studies was the production of smaller ions with reduced molybdenum content, allowing for comparison between calculated and experimental isotopic distributions. CID studies also provided insights into favored fragmentation pathways. These studies provide a basis to explore speciation and ESI behavior of actinide cluster complexes.

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Heavy Metals ◽  
Gas Phase ◽  
Phase Formation ◽  
Inorganic Compounds ◽  
Formation Enthalpy ◽  
Computational Time ◽  
Gas Formation ◽  
Formation Enthalpies ◽  
Knudsen Effusion Mass Spectrometry ◽  
Semi Empirical

<p>In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB<sub>2</sub>O<sub>4</sub><sup> </sup>and Sn<sub>2</sub>B<sub>2</sub>O<sub>5</sub>. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3]. It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.</p>

scholarly journals Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

2021 ◽  
Author(s):  
Bernardo Ballotta ◽  
Surajit Nandi ◽  
Vincenzo Barone ◽  
Sergio Rampino
Keyword(s):  
Gas Phase ◽  
Phase Formation ◽  
Prebiotic Molecule
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