Advances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation: A Theoretical Account

2012 ◽  
Vol 112 (10) ◽  
pp. 5240-5270 ◽  
Author(s):  
Zvonimir B. Maksić ◽  
Borislav Kovačević ◽  
Robert Vianello
Keyword(s):  
Gas Phase ◽  
Organic Molecules ◽  
Proton Affinities ◽  
Theoretical Account ◽  
The Absolute

Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach

2016 ◽  
Vol 18 (39) ◽  
pp. 27185-27189 ◽  
Author(s):  
Laura Pedraza-González ◽  
Jonathan Romero ◽  
Jorge Alí-Torres ◽  
Andrés Reyes
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Organic Molecules ◽  
Second Order ◽  
Proton Affinities ◽  
Wide Range

We assess the performance of the recently developed any-particle molecular-orbital second-order proton propagator. Our results show that this method provides quantitative predictions of gas phase proton affinities for a wide range of organic molecules.

scholarly journals Chemical ionization mass spectrometry (CIMS) may not measure all gas-phase sulfuric acid if base molecules are present

2010 ◽  
Vol 10 (12) ◽  
pp. 30539-30568
Author(s):  
T. Kurtén ◽  
T. Petäjä ◽  
J. Smith ◽  
I. K. Ortega ◽  
M. Sipilä ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Sulfuric Acid ◽  
Gas Phase ◽  
Chemical Ionization ◽  
Measurement Data ◽  
Ionization Mass Spectrometry ◽  
Chemical Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
Proton Affinities ◽  
Reaction Thermodynamics

Abstract. The state-of-the art method for measuring atmospheric gas-phase sulfuric acid is chemical ionization mass spectrometry (CIMS) based on nitrate reagent ions. Using computed proton affinities and reaction thermodynamics for the relevant charging reactions, we show that in the presence of strong bases such as amines, which tend to cluster with the sulfuric acid molecules, a significant fraction of the total gas-phase sulfuric acid may not be measured by a CIMS instrument. If this is the case, this effect has to be taken into account in the interpretation of atmospheric sulfuric acid measurement data, as well as in intercomparison of different CIMS instruments, which likely have different susceptibilities to amine-sulfuric acid clustering.

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