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).