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Figure 2
Electrostatic potential mapped on the promolecule 0.002 a.u. isosurface of (I), in the range −0.0750 to +0.0806 a.u., red indicates regions of negative ESP and blue indicates regions of positive ESP. The red arrow points at the region of negative ESP that is consistent with topography of aromatic p-electrons originating from the S1 atom and directed away from the mol­ecular plane. The blue arrow points at the region of positive ESP associated with electronegative S1 (σ-hole) and located within the mol­ecular plane. Calculations were done using a 6–311 G(d,p) basis set at the B3LYP level of theory.

ISSN: 2056-9890
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