Fig. 5: Variation in the electronic structure of the pnictine oxides 2a–c. | Nature Chemistry

Fig. 5: Variation in the electronic structure of the pnictine oxides 2a–c.

From: Isolation, bonding and reactivity of a monomeric stibine oxide

Fig. 5: Variation in the electronic structure of the pnictine oxides 2a–c.

a, Calculated orbital energies (DKH-PBE0/old-DKH-TZVPP//PBE0/def2-TZVPP) in electronvolts, with frontier molecular orbitals shown in colour (P, orange; As, purple; Sb, teal). b, Canonical molecular orbital diagrams of 2c, 2b and 2a. Colour code surfaces: red, positive; blue, negative (isovalue = 0.02). c, Electrostatic surface potential (ESP) mapped van der Waals surfaces of 2c–a (values in kcal mol−1). The value of the surface minimum is indicated. C, grey; H, white; O, red; P, orange; As, purple; Sb, teal.

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