Systematic study of intermolecular C–X⋯OS (X = Cl, Br, I) halogen bonds in (E)-10-(1,2-dihalovinyl)-10H-phenothiazine 5,5-dioxide (cas 1209-66-1)s

Add time:07/18/2019    Source:sciencedirect.com

We have succeeded in preparation and crystallographical characterization of (E)-10-dihalovinyl-10H-phenothiazine 5,5-dioxides 1–3 (1: X = Cl, 2: X = Br, 3: X = I) and carried out a systematic study of C–X⋯OS halogen bonds. The three compounds were found to have a similar molecular structure and halogen bonding pattern as planned, and we could detect even weak CCl⋯OS halogen bonds in 1 owing to coexistence of C–X and SO groups within one molecule. Judging by shrinkage from sum of the van der Waals radii of the corresponding atoms, the interaction of C–X⋯OS halogen bonds increased in order X = Cl < Br < I. Since relatively smaller σ-holes were made in the bonds, charge transfer interaction between nO and σ*CX orbitals was suggested to play an important role for the halogen bonds. Especially in 3 (X = I), localized and widely extended σ*CI orbital was considered to make an effective interaction.

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