Fig. 4. Charge transfer in complexes 2 and 3 upon bond formation with isocyanide adducts. (A) Isosurfaces for HOMO and LUMO molecular orbitals in bare isocyanide. (B and C) Deformation density maps for 2 in two orthogonal planes, containing isocyanides or isocyanide and siloxide ligands. The regions with increased electron density after bond formation are shown in blue. (D) Deformation density map for 3. Remarks on representation: isocyanide (XyNC) and siloxide (TBOS) ligands were simplified into methylisocyanide (C N–Me) and –OSiF₃ for calculation. For clarity, only first and second coordination spheres are shown. The whole C N–Me molecule was used as a fragment for the deformation density calculation, while remaining parts were treated as single atom fragments. Electron-density isosurfaces were plotted with an isovalue of ±0.03 e au⁻³.