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Figure 5
(a) Calculated ball-and-stick structure of the phenyl-2-methoxycarbonylphenyl-bromonium cation, 3. Color code: gray, carbon; white, hydrogen; bright red, oxygen; dark red, bromine. The methoxy­carbonyl group is at the bottom. The dashed line indicates the intra-ionic [{\rm Br \cdots O}] interaction. (b) Computed electrostatic potential on the 0.001 a.u. surface of cation 3, showing the same view as in (a). Color ranges, in kcal mol−1: red, greater than 90; yellow, between 90 and 75; green, between 75 and 60; blue, less than 60. The black hemisphere indicates the most positive potential of the lone σ-hole on the bromine, on the extension of the C—Br bond; the black sphere in the center corresponds to another potential maximum.

Volume 4| Part 4| July 2017| Pages 411-419
ISSN: 2052-2525