In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae
Table 1
Results of NBO analysis on copper carbenes and copper silylenes: Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2 at the level of theory BP86/def2-TZVPP//BP86/def2-SVP.
Molecule
Bond
WBI
Atom
NPA
qCuCl
Cu-NHC1
C-Cu
0.23
Cu
0.39
–0.24
C-N1
0.36
C
0.20
C-N2
0.36
N1; N2
0.35
Cu-Cl
0.42
Cl
–0.63
Cu-NHSi1
Si-Cu
0.33
Cu
0.26
–0.36
Si-N1
0.47
Si
1.25
Si-N2
0.47
N1; N2
–0.78
Cu-Cl
0.41
Cl
–0.62
Cu-NHC2
C-Cu
0.24
Cu
0.39
–0.23
C-N1
0.37
C
0.21
C-N2
0.37
N1; N2
–0.36
Cu-Cl
0.41
Cl
–0.62
Cu-NHSi2
Si-Cu
0.33
Cu
0.28
–0.34
Si-N1
0.48
Si
1.26
Si-N2
0.48
N1; N2
–0.77
Cu-Cl
0.41
Cl
–0.62
WBI: Wiberg bond indices; NPA: natural partial charge (e).