Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile

The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+ · Cl − , in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100   K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl − ...H — Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (wB97XD/6-311++G** level of theory).

Source: Acta Crystallographica Section E - February 6, 2024 Category: Chemistry Authors: Temesgen, A.W. Sapronov, A.A. Kubasov, A.S. Novikov, A.S. Le, T.A. Tskhovrebov, A.G. Tags: crystal structure chalcogen-hydrogen bonding 1,2,4-selenodiazole research communications Source Type: research