A. V. Lalov, A. Ya. Akyeva, M. P. Egorov, M. A. Syroeshkin, “Trends in ionization energies for group 14 catenates and influence of substituent nature on them”, Mendeleev Commun., 33:6 (2023), 746

Communications

Trends in ionization energies for group 14 catenates and influence of substituent nature on them

A. V. Lalov, A. Ya. Akyeva, M. P. Egorov, M. A. Syroeshkin

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Аннотация: Adiabatic ionization energies for a series of acyclic and cyclic compounds containing M–M and M=M (M = C, Si, Ge, and Sn) bonds were calculated using DFT-TPSS/D3/def2-TZVPP and DFT-PBE0-DH/def2-TZVPP. Their changes when moving down group 14, as well as the influence of the substituent nature on them, were discussed.

Ключевые слова: group 14 chemistry and reactivity, carbon family, catenation, ionization energy, radical cations.

Язык публикации: английский

DOI: 10.1016/j.mencom.2023.10.002

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