Table 7.
Dimer | Interaction | ρ | ∇2ρ | Dimer | Interaction | ρ | ∇2ρ |
---|---|---|---|---|---|---|---|
1 | BCP (3,−1) O1H●●●O1H | 0.0289 | −0.0264 | 5 | BCP (3,−1) N–H1●●●π indol | 0.0063 | −0.0045 |
BCP (3,−1) O2H●●●O2H | 0.0293 | −0.0267 | BCP (3,−1) C–H2●●●π | 0.0034 | −0.0027 | ||
RCP (3,+1) | 0.0043 | −0.0053 | RCP (3,+1) | 0.0034 | −0.0028 | ||
2 | BCP (3,−1) O1H●●●NH1 | 0.0165 | −0.0149 | 6 | BCP (3,−1) O1H●●●N | 0.0110 | −0.0083 |
BCP (3,−1) CH2 indol●●●π boronic | 0.0037 | −0.0026 | |||||
RCP (3,+1) C–H2●●●π O1H●●●NH1 | 0.0023 | −0.0023 | BCP (3,−1) NH1●●●O2 | 0.0202 | −0.0191 | ||
BCP (3,−1) N●●●H2–C indol | 0.0036 | −0.0027 | |||||
BCP (3,−1) N–H1π●●●indol | 0.0038 | −0.0029 | RCP (3,+1) | 0.0075 | −0.0081 | ||
RCP (3,+1) N●●●H–C indol | 0.0026 | −0.0024 | |||||
N–H1●●●π indol | |||||||
3 | BCP (3,−1) O1H●●●O1 | 0.0223 | −0.0211 | 7 | BCP (3,−1) O1H●●●π indol | 0.0047 | −0.0030 |
RCP (3,−1) O1H●●●O2 | 0.0231 | −0.0226 | BCP (3,−1) C–H2●●●π | 0.0042 | −0.0032 | ||
RCP(3,+1) | 0.0098 | −0.0121 | BCP (3,−1) CH●●●O | 0.0027 | −0.0022 | ||
RCP (3,+1) CH●●●π OH●●●π | 0.0027 | −0.0022 | |||||
RCP (3,+1) OH●●●π CH●●●O | 0.0010 | −0.0009 | |||||
4 | BCP (3,−1) NH1●●●π indol 1 | 0.0057 | −0.0039 | 8 | BCP (3,−1) C–H2●●●O2 | 0.0033 | −0.0031 |
BCP (3,−1) C–H2●●●π indol 1 | 0.0033 | −0.0023 | BCP (3,−1) O1H●●●π indol | 0.0097 | −0.0066 | ||
BCP (3,−1) NH1●●●π indol 2 | 0.0063 | −0.0045 | RCP (3,+1) | 0.0031 | −0.0031 | ||
BCP (3,−1) C–H2●●●π indol 2 | 0.0034 | −0.0027 | |||||
RCP (3,+1) 1 | 0.0031 | −0.0025 | |||||
RCP (3,+1) 2 | 0.0034 | −0.0028 |
ρ = electron density (e/a.u.3); ∇2ρ = Laplacian of density; 1 and 2 Indole ring of indolylic moiety.