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The reaction energies of ethylene, CO, and N2 with proton, hydrogen atom, and hydride ion

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Abstract

It is shown by quantum chemical simulation (MP2/aug-cc-pVTZ) that the energy of addition of H+, H·, and H− decreases in the order ethylene, CO, and N2. The energies of additions of CF4, dimethyl ether, and BF3 to the ions and radicals formed were calculated. Unlike the CH3CH2 − ion, the HCO− ion can add exothermically not one, but two BF3 molecules.

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Authors and Affiliations

  1. N. S. Kurnakov Instiute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991, Moscow, Russian Federation

    A. A. Markov, S. P. Dolin, N. I. Moiseeva, A. E. Gekhman & I. I. Moiseev

  2. Peoples’ Friendship University of Russia, 6 ul. Miklukho-Maklaya, 117198, Moscow, Russian Federation

    G. F. Sharifullina

Authors
  1. A. A. Markov
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  2. G. F. Sharifullina
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  3. S. P. Dolin
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  4. N. I. Moiseeva
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  5. A. E. Gekhman
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  6. I. I. Moiseev
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Correspondence to A. A. Markov.

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Dedicated to the Academician of the Russian Academy of Sciences O. M. Nefedov on occassion of his 80th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2133–2137, November, 2011.

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Markov, A.A., Sharifullina, G.F., Dolin, S.P. et al. The reaction energies of ethylene, CO, and N2 with proton, hydrogen atom, and hydride ion. Russ Chem Bull 60, 2175–2179 (2011). https://doi.org/10.1007/s11172-011-0335-0

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  • DOI: https://doi.org/10.1007/s11172-011-0335-0

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