Реферат: The [M4−Hal]− (M=the title compound; Hal=Cl, Br, and I) complexes were isolated in the form of salts of [Et4N]+ cation and characterized by XRD, NMR, UV-Vis, DFT, QTAIM, EDD, and EDA. Their stoichiometry is caused by a cooperative interplay of σ-hole-driven chalcogen (ChB) and hydrogen (HB) bondings. In the crystal, [M4−Hal]− are connected by the π-hole-driven ChB; overall, each [Hal]− is six-coordinated. In the ChB, the electrostatic interaction dominates over orbital and dispersion interactions. In UV-Vis spectra of the M+[Hal]− solutions, ChB-typical and [Hal]−-dependent charge-transfer bands are present; they reflect orbital interactions and allow identification of the individual [Hal]−. However, the structural situation in the solutions is not entirely clear. Particularly, the UV-Vis spectra of the solutions are different from the solid-state spectra of the [Et4N]+[M4−Hal]−; very tentatively, species in the solutions are assigned [M−Hal]−. It is supposed that the formation of the [M4−Hal]− proceeds during the crystallization of the [Et4N]+[M4−Hal]−. Overall, M can be considered as a chromogenic receptor and prototype sensor of [Hal]−. The findings are also useful for crystal engineering and supramolecular chemistry.

Библиографическая ссылка: Radiush E.A. , Wang H. , Chulanova E.A. , Ponomareva Y.A. , Li B. , Wei Q.Y. , Salnikov G.E. , Petrakova S.Y. , Semenov N.A. , Zibarev A.V.
Halide Complexes of 5,6‐Dicyano‐2,1,3‐Benzoselenadiazole with 1 : 4 Stoichiometry: Cooperativity between Chalcogen and Hydrogen Bonding
ChemPlusChem. 2023. V.88. N11. e202300523 :1-11. DOI: 10.1002/cplu.202300523 WOS Scopus РИНЦ

Даты:

Поступила в редакцию:	19 сент. 2023 г.
Опубликована online:	26 сент. 2023 г.
Опубликована в печати:	1 нояб. 2023 г.

Идентификаторы:

Web of science	WOS:001083115500001
Scopus	2-s2.0-85174247941
РИНЦ	65448233
OpenAlex	W4387033052

Альметрики: