Table 3. Topological Parameters Including Total Energy Density (Hb, au), Laplacian (∇2ρb, au), and Electron Density (ρb, au) at BCPs for the (X-T-X3)2 Homodimers (where T = C, Si, and Ge, and X = F, Cl, and Br) at the Most Favorable T/X···T/X Distances.
homodimer | ρb | ∇2ρb | Hb | ρb | ∇2ρb | Hb |
---|---|---|---|---|---|---|
tetrel···tetrel | tetrel···halogen | |||||
(F-C-F3)2 | 0.0021 | 0.0102 | 0.0005 | 0.0028 | 0.0143 | 0.0007 |
(Cl-C-Cl3)2 | 0.0038 | 0.0124 | 0.0008 | 0.0043 | 0.0157 | 0.0010 |
(Br-C-Br3)2 | 0.0041 | 0.0121 | 0.0007 | 0.0052 | 0.0159 | 0.0008 |
(F-Si-F3)2 | 0.0005 | 0.0030 | 0.0003 | 0.0043 | 0.0199 | 0.0009 |
(Cl-Si-Cl3)2 | 0.0036 | 0.0115 | 0.0007 | 0.0037 | 0.0131 | 0.0008 |
(Br-Si-Br3)2 | 0.0041 | 0.0121 | 0.0007 | 0.0043 | 0.0136 | 0.0008 |
(F-Ge-F3)2 | noa | noa | noa | 0.0051 | 0.0224 | 0.0009 |
(Cl-Ge-Cl3)2 | 0.0036 | 0.0114 | 0.0007 | 0.0038 | 0.0132 | 0.0008 |
(Br-Ge-Br3)2 | 0.0040 | 0.0119 | 0.0007 | 0.0045 | 0.0139 | 0.0007 |
type III halogen···halogen | type II halogen···halogen | |||||
(F-C-F3)2 | 0.0035 | 0.0197 | 0.0011 | 0.0034 | 0.0170 | 0.0008 |
(Cl-C-Cl3)2 | 0.0049 | 0.0228 | 0.0015 | 0.0067 | 0.0265 | 0.0015 |
(Br-C-Br3)2 | 0.0063 | 0.0234 | 0.0011 | 0.0097 | 0.0297 | 0.0009 |
(F-Si-F3)2 | 0.0021 | 0.0108 | 0.0006 | 0.0048 | 0.0221 | 0.0010 |
(Cl-Si-Cl3)2 | 0.0045 | 0.0196 | 0.0013 | 0.0058 | 0.0221 | 0.0013 |
(Br-Si-Br3)2 | 0.0058 | 0.0206 | 0.0010 | 0.0073 | 0.0230 | 0.0010 |
(F-Ge-F3)2 | 0.0025 | 0.0125 | 0.0007 | 0.0056 | 0.0251 | 0.0010 |
(Cl-Ge-Cl3)2 | 0.0052 | 0.0221 | 0.0014 | 0.0064 | 0.0244 | 0.0014 |
(Br-Ge-Br3)2 | 0.0065 | 0.0227 | 0.0010 | 0.0081 | 0.0248 | 0.0009 |