Table 5.

Natural bond orbital (NBO) analysis calculated at B3LYP-D3BJ/def2svp method.

Donor	Acceptor	E2 kcal/mol	E(i)-E(j)	F (i, j)
π C1 – C6	π*C2 – C3	19.96	0.28	0.068
π C1 – C6	π*C4 – C5	20.95	0.28	0.069
π C2 – C3	π*C1 – C6	20.74	0.29	0.069
πC2 - C3	π*C4 – C5	20.09	0.29	0.068
π C4 – C5	π*C1 – C6	20.12	0.28	0.068
πC4 - C5	π*C2 – C3	21.70	0.29	0.071
		123.56
LP (1) N31	σ *C26 – C28	5.63	0.86	0.063
LP (1) N31	σ *C33 – H36	6.39	0.77	0.064
LP (1) N14	σ *C16 – H17	6.20	0.80	0.063
		18.22
LP (1) N12	π*C2 – C3	3.69	0.34	0.034
LP (1) N31	π*C26 – C28	4.47	0.32	0.036
		8.16
σ N31 – H32	σ C24 – C28	3.02	1.17	0.053
σ N31 – H32	σ *C33 – H34	2.37	1.09	0.045
σ C28 – N31	σ *C33 – H35	1.55	1.20	0.039
σ C26 – H30	σ *C24 – C28	4.41	1.09	0.062
σ C26 – H30	σ *C21 – C23	3.61	1.09	0.056
σ C26 – H30	σ *C23 – C26	1.05	1.09	0.030
σ C28 – N31	σ *C22 – C24	2.02	1.27	0.045
		18.03
πC26 - C28	σ *N31 – C33	1.47	0.61	0.029