In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae

Table 2

Quantum chemical parameters of copper carbenes and copper silylenes, Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2, calculated by NBO analysis at the level of theory BP86/def2-TZVPP.

Parameter	Cu-NHC1	Cu-NHSi1	Cu-NHC2	Cu-NHSi2
EHOMO (eV)	−7.815	−7.532	−7.821	−7.606
ELUMO (eV)	−0.740	−1.426	−0.893	−1.603
ΔEGAP = ELUMO−EHOMO	7.075	6.106	6.928	6.003
I = −EHOMO	7.815	7.532	7.821	7.606
A = −ELUMO	0.740	1.426	0.893	1.603
χ = (I + A)/2	4.278	4.479	4.357	4.605
μ = −χ = −(∂E/∂N)ν(r)	−4.278	−4.479	−4.357	−4.605

E_HOMO: HOMO energy (eV); E_LUMO: LUMO energy (eV); ΔE_GAP: gap energy (eV); I: ionisation potential; A: electron affinity; χ: electronegativity; μ: chemical potential.