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. 2016 Dec 12;6:38572. doi: 10.1038/srep38572

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Copyright © 2016, The Author(s)

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Schematic representation of the interaction between natural bond orbitals corresponding to (a) the sulfur lone pair and (b) the antibonding orbital of the adjacent S–Cl bond (M05-2X/6-31 G (d) with SMD continuum solvation), and optimized structures of the chlorine adducts for (c) the 5-membered ring and (d) the 6-membered ring (M05-2X/6-31 G (d) with SMD continuum solvation).