Figure 2.
Results of theoretical calculations for the (POBBOP)Ru(CO)2 (BB)-carboryne complex (2). (a) The highest occupied molecular orbital (HOMO) and its enlarged region containing (BB)>Ru cycle. (b) The lower energy occupied molecular orbital (HOMO–15) and its enlarged region containing (BB)>Ru cycle. (c) One of the two Pipek–Mezey localized Ru–B bonding orbitals. (d) The contour map of electron density Laplacian in the (B1–B2–Ru1) plane (red curves denote ED depletion, blue curves denote ED concentration; blue dots are bond critical points). (e) The ELF isosurface at the level η = 0.80 shown in two projections; V(Ru,B) basins are shown in green, trisynaptic V(B,B,B) basins are shown in cyan, disynaptic V(C,B) basins are shown in pink, and V(Ru,C) and V(Ru,P) basins are shown in violet. Other basins are omitted for clarity; note that V(Ru,B,B) basin with smaller attractor value (η = 0.67) is not shown at this level.