Study of ion-molecule reaction mechanisms in acetonitrile by ion cyclotron resonance

1968 ◽  
Vol 90 (8) ◽  
pp. 2177-2179 ◽  
Author(s):  
George A. Gray
Keyword(s):  
Reaction Mechanisms ◽  
Cyclotron Resonance ◽  
Ion Cyclotron Resonance ◽  
Molecule Reaction ◽  
Ion Cyclotron

An abinitio and ion cyclotron resonance study of the protonation of borazine

1979 ◽  
Vol 57 (14) ◽  
pp. 1751-1757 ◽  
Author(s):  
C. E. Doiron ◽  
F. Grein ◽  
T. B. McMahon ◽  
K. Vasudevan
Keyword(s):  
Ab Initio ◽  
Proton Affinity ◽  
Cyclotron Resonance ◽  
Molecular Ions ◽  
Ion Cyclotron Resonance ◽  
Molecule Reaction ◽  
Ion Molecule Reactions ◽  
Ion Cyclotron ◽  
Gas Phase Ion ◽  
Protonated Nitrogen Atom

The gas phase ion–molecule reactions and proton affinity of borazine have been investigated by both theoretical ab initio and ion cyclotron resonance techniques. The experimental proton affinity has been determined from competitive proton transfer equilibria with standard reference bases and found to be 196.4 ± 0.2 kcal/mol. Ion–molecule reaction schemes for reaction of borazine molecular ions have been proposed. Ab initio calculations find the proton affinity of borazine to be 203.4 kcal/mol and the most energetically favorable structure of the borazinium ion is one in which very little structural change occurs relative to neutral borazine with the exception of the geometry about the protonated nitrogen atom. Charge distributions and bond lengths are used to explain bonding changes upon protonation.

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