Structural and Vibrational Investigation of Benzil-(1,2-Diphenylethane-1,2-Dione): Experimental and Theoretical Studies

Table 4

HOMO–LUMO energy value and related properties of benzil calculated by B3LYP/6-311++G(d,p) method.

(eV)	-6.703
(eV)	-9.622
Energy gap (eV)	2.919
Ionization potential () eV	+6.703
Electron affinity ()	+9.622
Global softness ()	0.343
Global hardness ()	1.459
Chemical potential ()	8.163
Global electrophilicity ()	22.835