Quantum chemical study of the unusual structure of 3d metal complexes in the gas phase View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2021-12

AUTHORS

S. M. Aldoshin, K. V. Bozhenko, A. N. Utenyshev, V. V. Tkachev

ABSTRACT

Based on the previous experimental and theoretical studies of the unusual dome-shaped structures of Pd II and NiII 3,5-di(tert-butyl)-2-oxyazobenzene complexes, gas-phase quantum chemical calculations were performed for related model CuII, CoII, FeII, MnII, CrII, and ZnII complexes. 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 calculated in the low-spin and high-spin states — singlet and triplet for FeII, CrII, ZnII and doublet and quartet for CuII, MnII, CoII. Metal complexes with a closed shell (Zn), a half-filled shell (Cr), and a half-filled d-subshell (Mn) have a tetrahedral structure in the gas-phase ground energy state, whereas CuII-, CoII-, and FeII-based complexes have an unusual dome-shaped structure. More... »

PAGES

2324-2331

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-021-3348-3

DOI

http://dx.doi.org/10.1007/s11172-021-3348-3

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1144978259


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