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. 2017 Oct 17;22(10):1744. doi: 10.3390/molecules22101744

Table 7.

Values of electronic density and the square Laplacian of density for the dimers.

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.