Heterocyclic molecules fragmentation due to single electron capture by doubly charged ions

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Abstract

The of adenine (Ade, C5H5N5) and cyclodiglycine (DKP, C4H6N2O2) ions fragmentation formed in the singly electron capture during the interaction of molecules in the gas phase with C2+ and O2+ ions with an energy of 12 keV have been studied. The experimentally observed dependence of the relative fragmentation cross section of molecular ions on the type of projectile is qualitatively explained within the framework of the quasi-molecular model. Using the multi-configuration method of self-consistent field in complete active space (CASSCF), calculations of the fragmentation reaction paths of Ade+ and DKP+ ions were performed. The calculated appearance energies are in good agreement with the available experimental data.

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About the authors

A. A. Basalaev

Ioffe Physical-Technical Institute of the Russian Academy of Sciences

Author for correspondence.
Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg

V. V. Kuz’michev

Ioffe Physical-Technical Institute of the Russian Academy of Sciences

Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg

M. N. Panov

Ioffe Physical-Technical Institute of the Russian Academy of Sciences

Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg

K. V. Simon

Ioffe Physical-Technical Institute of the Russian Academy of Sciences

Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg

O. V. Smirnov

Ioffe Physical-Technical Institute of the Russian Academy of Sciences

Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg

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Supplementary files

Supplementary Files
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2. Fig. 1. Mass spectra of fragment ions formed in the processes of one electron capture from Ade molecules by C2+, He2+, O2+ ions. The inset shows the structural formula of the Ade molecule.

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3. Fig. 2. Stationary points along the fragmentation path with successive cleavage of the C5–C6 and C2–N3 bonds in the six-membered cycle of the Ade+ ion. The energy reference point is the total energy of the Ade+ cation in the optimal geometry of the neutral molecule.

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4. Fig. 3. Mass spectra of fragment ions formed in the processes of one electron capture from DKP molecules by C2+, He2+, O2+ ions. The inset shows the structural formula of the DKP molecule).

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5. Fig. 4. Stationary points along the fragmentation path of the DKP+ ion with the formation of fragment ions with masses of 86 and 30 amu. The starting point is the total energy of the DKP+ cation in the optimal geometry of the neutral molecule.

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6. Fig. 5. Stationary points along the fragmentation path of the DKP+ ion with the formation of fragment ions with a mass of 30 amu upon cleavage of the C3–C4 and C2–N1 bonds. The starting point is the total energy of the DKP+ cation in the optimal geometry of the neutral molecule.

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7. Fig. 6. Stationary points along the fragmentation path of the DKP+ ion, which in the initial state has a vacancy localization on the C1–C2 chemical bond, with the formation of fragment ions with a mass of 71 amu upon breaking of the C1–C2 and N1–C3 bonds. The starting point is the total energy of the DKP+ cation in the optimal geometry of the neutral molecule.

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