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. 2021 Jul 16;6(29):19330–19341. doi: 10.1021/acsomega.1c03183

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
a

No local energy minimum was observed in the corresponding PES curve (see Figure 4).