Table 2 NPA molecular charges and spin densities in (Bz)3, (Bz)3-H2O, [(Bz)3+]ver, and [(Bz)3+-H2O]ver. The values were calculated at the CAM-B3LYP/6-311++G(d,p) level.
From: Water-accelerated π-Stacking Reaction in Benzene Cluster Cation
System | (Bz)d | (Bz1)a | (Bz2)a | H2O | |
|---|---|---|---|---|---|
NPA | (Bz)3 | −0.004 | +0.002 | +0.002 | — |
(Bz)3-H2O | −0.004 | 0.000 | +0.002 | +0.002 | |
[(Bz)3+]ver | +0.679 | +0.161 | +0.161 | — | |
[(Bz)3 +-H2O]ver | +0.717 | +0.043 | +0.237 | +0.003 | |
spin dens. | [(Bz)3+]ver | 0.684 | 0.158 | 0.158 | — |
[(Bz)3+-H2O+]ver | 0.721 | 0.044 | 0.235 | 0.00 |
