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Anal Chem. 2018 Apr 17;90(8):5116-5121. doi: 10.1021/acs.analchem.7b05151. Epub 2018 Mar 28.

Analytical Description of the H/D Exchange Kinetic of Macromolecule.

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Skolkovo Institute of Science and Technology , Novaya St., 100 , Skolkovo 143025 , Russian Federation.
Institute for Energy Problems of Chemical Physics Russian Academy of Sciences , Leninskij pr. 38 k.2 , 119334 Moscow , Russia.
Moscow Institute of Physics and Technology , 141700 Dolgoprudnyi, Moscow Region , Russia.
Emanuel Institute for Biochemical Physics , Russian Academy of Sciences , Kosygina st. 4 , 119334 Moscow , Russia.


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.

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