Abstract: Crystal structure features are studied of volatile Ir(I) complexes Ir(CO)2L and Ir(cod)L (L– = [R1C(O)CHC(O)CR2]–), cod = 1,5-cyclooctadiene), used as precursors for oxide and metal-lic film coatings prepared by metal–organic is shown chemical vapor deposition (MOCVD). The stacked arrangement of molecules is shown to occur in the Ir(CO)2L structures. Short me allophilic Ir⋯Ir interactions are found within a narrow range of values (3.14–3.93 Å). The use of quantum chemical DFT calculations of the molecular electrostatic potential and topological electron density parameters demonstrates that the metallophilic Ir⋯Ir interactions in the Ir(CO)2L complexes are of a mixed nature: ranging from weak Van der Waals contacts to Van der Waals interactions enhanced by a covalent component. In the Ir(cod)L structures, the Ir atom is shielded by the bulky cod ligand, which makes Ir⋯Ir interactions between the neighboring molecules impossible because the Ir⋯Ir interatomic distances exceed 5.225 Å in these structures. The Ir(cod)L structures are characterized by the formation of zigzag columns in the head-to-tail fashion but with a significant displacement of molecules within them.

Cite: Pervukhina N.V. , Baidina I.A. , Gromilov S.A. , Kryuchkova N.A.
FEATURES OF THE MOLECULAR STRUCTURES OF HETEROLIGAND β-DIKETONATE COMPLEXES Ir(CO)2L AND Ir(cod)L
Journal of Structural Chemistry. 2026. V.67. N10. P.2228–2241. DOI: 10.1134/S0022476626100136 WOS Scopus OpenAlex

Original: Первухина Н.В. , Байдина И.А. , Громилов С.А. , Крючкова Н.А.
Особенности строения молекулярных структур гетеролигандных β-дикетонатных комплексов состава Ir(CO)2L и Ir(cod)L
Журнал структурной химии. 2026. Т.67. №10. 173485 . DOI: 10.26902/jsc_id173485 OpenAlex

Identifiers:

≡ Web of science:	WOS:001910500800013
≡ Scopus:	2-s2.0-105054103348
≡ OpenAlex:	W7223139141

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