Table 3.

Donor and Acceptor interactions in NBO analysis for 24CPA to find the bond type and energy values.

DonorNBO(i)	Type	ED/e	AcceptorNBO(j)	Type	ED/e	E(2)	E(j)-E(i)	F(i,j)
						kcal/mol	a.u.	a.u.
C5–C7	π	1.6192	C8–C10	π∗	0.3030	15.47	0.29	0.06
C5–C7	π	1.6192	C9–C11	π∗	0.4105	25.32	0.29	0.08
C8–C10	π	1.7096	C5–C7	π∗	0.4132	23.43	0.28	0.08
C8–C10	π	1.7096	C9–C11	π∗	0.4105	16.15	0.28	0.06
C9–C11	π	1.6593	N4–C13	π∗	0.0889	19.33	0.37	0.08
C9–C11	π	1.6593	C5–C7	π∗	0.4132	15.04	0.28	0.06
C9–C11	π	1.6593	C8–C10	π∗	0.3030	23.46	0.28	0.07
O1	LP(2)	1.8238	O2–C12	π∗	0.2132	44.63	0.34	0.11
O2	LP(2)	1.8543	O1–C12	σ∗	0.0917	31.10	0.61	0.12
O2	LP(2)	1.8543	C6–C12	σ∗	0.0579	16.61	0.65	0.10
N3	LP(1)	1.7681	C5–C7	π∗	0.4132	38.27	0.28	0.10
N4	LP(1)	1.9714	C11–C13	σ∗	0.0325	11.45	1.02	0.10
C9–C11	π∗	0.4105	N4–C13	π∗	0.0889	21.72	0.09	0.08
C6–H15	σ	1.9644	N3–H14	σ∗	0.0191	1.71	0.94	0.04
C6–H16	σ	1.9651	N3–H14	σ∗	0.0191	1.87	0.94	0.04
C7–H17	σ	1.9767	C9–H19	σ∗	0.0113	0.50	0.96	0.02
C9–H19	σ	1.9796	C7–H17	σ∗	0.0127	0.54	0.95	0.02
C10–H20	σ	1.9795	C8–H18	σ∗	0.0127	0.52	0.95	0.02