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. Author manuscript; available in PMC: 2015 Oct 6.
Published in final edited form as: Inorg Chem. 2014 Sep 19;53(19):10594–10601. doi: 10.1021/ic501696y

Table 4.

Electron Density (ϱ) and Laplacian (∇2ϱ) Values at BCPs Calculated for the Experimental and QM/MM-Optimized GS and ES Geometriesa

experimental geometry
QM/MM geometry
GS
ES
GS
ES
bond ϱ(rBCP)/e·Å−3 ∇2ϱ(rBCP)/e·Å−5 ϱ(rBCP)/e·Å−3 ∇2ϱ(rBCP)/e·Å−5 ϱ(rBCP)/e·Å−3 ∇2ϱ(rBCP)/e·Å−5 ϱ(rBCP)/e·Å−3 ∇2ϱ(rBCP)/e·Å−5
Ag1···Ag2 0.147 1.292 0.322 2.793 0.131 1.129 0.270 2.215
Ag1···Cu1 0.204 1.585 0.193 1.351 0.207 1.655 0.184 1.333
Ag1···Cu2 b b 0.184 1.170 b b 0.130 0.670
Ag2···Cu1 0.105c 0.661c 0.166 1.065 b b 0.143 0.842
Ag2···Cu2 0.191 1.441 0.233 1.861 0.198 1.519 0.187 1.360
a

DFT(BP86)/TZP/ZORA level of theory.

b

No BCP found.

c

The electron density and Laplacian values are significantly smaller (ca. factor of 2) than that for other Ag···Cu interactions.