Fig. 6: Inter-subunit non-covalent interactions in 2.
From: Synthesis of a donor–acceptor heterodimer via trifunctional completive self-sorting
The calculation was performed using NCIPLOT431 using a DFT-optimized geometry and promolecular electron density. The s(ρ) isosurface (1.0 a.u.) is mapped with sign(λ2)ρ, where ρ, s, and λ2 are respectively the electron density, its reduced gradient, and the second eigenvalue of the electron-density Hessian. Attractive and repulsive interactions correspond to λ2 < 0 and λ2 > 0, respectively30. Top and bottom panels show the top and side projections of 2, respectively.
