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

Table 3

Second-order perturbation theory analysis of the Fock matrix in NBO basis calculated at B3LYP/6-311G (d.p) level.

Donor ()	Acceptor ()	(Kj.Mol^-1)	- (a.u)	(a.u)
BD(2)C1-C4	BD(2)C2-O3	19.77	0.28	0.070
BD(2)C1-C4	BD(2)C6-C12	20.05	0.29	0.069
BD(2)C1-C4	BD(2)C8-C10	17.93	0.28	0.64
BD(2)C6-C12	BD(2)C1-C4	18.67	0.28	0.065
BD(2)C6-C12	BD(2)C8-C10	21.73	0.28	0.070
BD(2)C8-C10	BD(2)C1-C4	22.76	0.28	0.072
BD(2)C8-C10	BD(2)C6-C12	17.45	0.29	0.064
BD(2)C14-C17	BD(2)C15-O16	19.77	0.28	0.070
BD(2)C14-C17	BD(2)C19-C25	20.05	0.29	0.069
BD(2)C14-C17	BD(2)C21-C23	17.93	0.28	0.065
BD(2)C19-C25	BD(2)C14-C17	18.67	0.28	0.065
BD(2)C19-C25	BD(2)C21-C23	21.73	0.28	0.070
BD(2)C21-C23	BD(2)C14-C17	22.76	0.28	0.072
BD(2)C21-C23	BD(2)C19-C25	17.45	0.29	0.064
LP(2)O3	BD(2)C1-C2	17.51	0.71	0.101
LP(2)O3	BD(2)C2-C15	21.84	0.62	0.105
LP(2)O16	BD(2)C2-C15	21.84	0.62	0.105
LP(2)O16	BD(2)C14-C15	17.51	0.71	1.101