Predictability of Chalcogen-Bond-Driven Crystal Engineering: An X-ray Diffraction and Selenium-77 Solid-State NMR Investigation of Benzylic Selenocyanate Cocrystals.

ABSTRACT: We describe a series of new chalcogen-bonded cocrystals featuring 1,2-bis(selenocyanatomethyl)benzene (DSN) and 1,2,4,5-tetrakis(selenocyanatomethyl)-benzene (TSN) as the donor moieties and a variety of Lewis bases such as onium halides, N-oxides, and pyridine-containing heterocycles as the acceptors. Single-crystal X-ray diffraction demonstrates that, in every case, the selenocyanates consistently interact with the acceptor molecules through strong and directional Se···X chalcogen-bonds (ChBs) (X = halides, oxygen, and nitrogen). ⁷⁷Se solid-state nuclear magnetic resonance spectroscopy was applied to measure selenium chemical shift tensor magnitudes and to explore potential correlations between these tensor elements and the local ChB geometry. In every case

SUBMITTER: Kumar V 

PROVIDER: S-EPMC9954200 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature