Abstract:
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.
Keywords:
group 14 chemistry and reactivity, carbon family, catenation, ionization energy, radical cations.
Citation:
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), 746–749
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