Homopolyatomic Chalcogen Radical Cations of Selenium and Tellurium

Abstract

The stability of selenium and tellurium homopolyatomic radical cations in the gas phase and liquid sulfur dioxide solution was estimated using density functional theory (DFT). First of all, the structures of the neutral, cationic, and dicationic homopolyatomic chalcogen clusters [Ch x ] y+ (Ch = Se, Te; x = 3-10, y = 0-2) were optimized in the gas phase. The stability of the currently unknown radical cations [Ch x ] + against various decomposition reactions (e.g. disproportionation, dimerization) was predicted by estimating the reaction enthalpies and free energies in the gas phase and in liquid sulfur dioxide solution [a] Anorganische Chemie,

[Se(CH2C(O)CH3)3][B12F11NH3]: The first selenium cation with three β-ketone substituents

“…Consequently, the experimentally and theoretically unknown corresponding radical cations of the chalcogen elements sulfur, selenium, and tellurium [Ch x ] + (Ch = S, Se, Te, x = 2-10) became of interest. In a very recent theoretical account, we have shown that some radical cations of the heavier chalcogens selenium and tellurium should also be experimentally accessible in condensed phases (Jenne & Nierstenhö fer, 2020). Modern weakly coordinating anions such as perhalogenated closo-dodecaborates (Knapp, 2013) are expected to be suitable counter-anions for homopolyatomic chalcogen radical cations in solution and the solid state.…”