Quantum chemical study of the unusual structure of 3d metal complexes in the gas phaseстатья
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Дата последнего поиска статьи во внешних источниках: 25 мая 2022 г.
Аннотация:Based on the previous experimental and theoretical studies of the unusual dome-shapedstructures of PdII and NiII 3,5-di(tert-butyl)-2-oxyazobenzene complexes, gas-phase quantumchemical calculations were performed for related model CuII, CoII, FeII, MnII, CrII, and ZnIIcomplexes. The calculations were carried out with full geometry optimization at the TPSSh/def2tzvp(Cu,Co,Fe,Mn,Cr,Zn)/6-311G*(C,N,O,H) level of theory. All compounds were calculatedin the low-spin and high-spin states — singlet and triplet for FeII, CrII, ZnII and doubletand quartet for CuII, MnII, CoII. Metal complexes with a closed shell (Zn), a half-fi lledshell (Cr), and a half-fi lled d-subshell (Mn) have a tetrahedral structure in the gas-phase groundenergy state, whereas CuII-, CoII-, and FeII-based complexes have an unusual dome-shapedstructure.