Fig. 11 Plot of the deformation densities Δρ of the pairwise orbital interactions present in the
[(Ph 3 P)Au
+ ]–phenylacetylene π-complex and associated stabilization energies (in black). Values in
blue refer to the analogous complex involving the cationic 2-methylpyridiniophosphine (L2). The
color code of the charge flow is red ! blue. Data computed at the ZORA-BP86-D3/TZ2P//B3LYP/
def2-SVP level (see reference [38] for computational details)
Fig. 10 Decomposition of the interaction energy for the gold(I) hydroarylation reactions involving
PPh 3 (L1, solid lines) and cationic 2-methylpyridiniophosphine (L2, dashed lines) along the
reaction coordinate projected onto the forming CÁÁÁC bond distance. All data have been computed
at the ZORA-BP86-D3/TZ2P//B3LYP/def2-SVP level (see reference [38] for computational
details)
120
I. Fernández
[(Ph 3 P)Au
+ ]–phenylacetylene π-complex and associated stabilization energies (in black). Values in
blue refer to the analogous complex involving the cationic 2-methylpyridiniophosphine (L2). The
color code of the charge flow is red ! blue. Data computed at the ZORA-BP86-D3/TZ2P//B3LYP/
def2-SVP level (see reference [38] for computational details)
Fig. 10 Decomposition of the interaction energy for the gold(I) hydroarylation reactions involving
PPh 3 (L1, solid lines) and cationic 2-methylpyridiniophosphine (L2, dashed lines) along the
reaction coordinate projected onto the forming CÁÁÁC bond distance. All data have been computed
at the ZORA-BP86-D3/TZ2P//B3LYP/def2-SVP level (see reference [38] for computational
details)
120
I. Fernández