10.1021/acs.analchem.7b05151.s001
Yury Kostyukevich
Yury
Kostyukevich
Alexey Kononikhin
Alexey
Kononikhin
Igor Popov
Igor
Popov
Eugene Nikolaev
Eugene
Nikolaev
Analytical Description of the H/D Exchange Kinetic
of Macromolecule
American Chemical Society
2018
isotope exchange process
approach
ESI
type
Mathematica 7.0 software
solution
activation energy
2018-03-20 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Analytical_Description_of_the_H_D_Exchange_Kinetic_of_Macromolecule/6057731
We
present the accurate analytical solution obtained for the system
of rate equations describing the isotope exchange process for molecules
containing an arbitrary number of equivalent labile atoms. The exact
solution was obtained using Mathematica 7.0 software, and this solution
has the form of the time-dependent Gaussian distribution. For the
case when forward exchange considerably overlaps the back exchange,
it is possible to estimate the activation energy of the reaction by
obtaining a temperature dependence of the reaction degree. Using a
previously developed approach for performing H/D exchange directly
in the ESI source, we have estimated the activation energies for ions
with different functional groups and they were found to be in a range
0.04–0.3 eV. Since the value of the activation energy depends
on the type of functional group, the developed approach can have potential
analytical applications for determining types of functional groups
in complex mixtures, such as petroleum, humic substances, bio-oil,
and so on.