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

Andrey Lalov,Anna Ya. Akyeva,Mikhail P. Egorov,Mikhail A. Syroeshkin

MENDELEEV COMMUNICATIONS（2023）

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摘要

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.

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关键词

group 14 chemistry and reactivity,carbon family,catenation,ionization energy,radical cations

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