Quantum chemical study of the stability of copper-palladium complexes in the gas phase

Quantum chemical study of the stability of copper-palladium complexes in the gas phase Full article

Journal

Journal of Structural Chemistry
ISSN: 1573-8779 , E-ISSN: 0022-4766

Output data

Year: 2021, Volume: 62, Number: 1, Pages: 9-18 Pages count : 10 DOI: 10.1134/S0022476621010029

Tags

transition metal β-diketonates, density functional theory, non-covalent interactions, AIM theory, NBO

Authors

Mirzaeva I.V. ¹ , Kozlova S.G. ¹ , Krisyuk V.V. ¹

Affiliations

1	Nikolaev Institute of Inorganic Chemistry

Heterometallic coordination compounds based on copper(II) and palladium(II) β-diketonates (L = 2-methoxy-2,6,6-trimethylheptane-3,5-dionato) and (hfa = hexafluoroacetylacetonate, L′ = 1,1,1-trifluoro-5-methoxy-5-methylhexane-2,4-dionato) with a polymeric chain-like crystal structure can be used to prepare Cu–Pd films by MOCVD. It was previously suggested that the Pd:Cu ratio in the films is related to the stability of binuclear complexes and (the forms these compound adopt in the gas phase). In the present work, the most probable structure of such binuclear complexes at 0 K is determined, their stability is studied, and interatomic interactions are analyzed by density functional theory calculations. The monometallic fragments of the complexes are connected by a network of weak non-covalent interactions, the Cu⋯O contact being the strongest one. When modeling such systems, empirical corrections are shown to be essential for the account of dispersion interactions.

Mirzaeva I.V. , Kozlova S.G. , Krisyuk V.V.
Quantum chemical study of the stability of copper-palladium complexes in the gas phase
Journal of Structural Chemistry. 2021. V.62. N1. P.9-18. DOI: 10.1134/S0022476621010029 WOS Scopus OpenAlex

Submitted:	Jun 2, 2020
Published print:	Feb 15, 2021

≡ Web of science:	WOS:000618238700002
≡ Scopus:	2-s2.0-85100918943
≡ OpenAlex:	W3132358822