Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method

Table 6

Second-order perturbation theory analysis of Fock matrix in NBO basis.

Donor (𝑖)	Type	ED/e	Acceptor (𝑗)	Type	ED/e	𝐸(2)^a (kcalmol^−1)	𝐸(𝑗)−𝐸(𝑖)^b (a.u)	𝐹(𝑖,𝑗)^c (a.u)
C1–C2	𝜋	1.68952	C3–C4	𝜋^∗	0.45595	25.08	0.26	0.075
C1–C2	𝜋	1.68952	C5–C6	𝜋^∗	0.35531	15.88	0.28	0.060
C1–C6	𝜎	1.63511	C9–C10	𝜎^∗	0.34194	4.65	1.25	0.068
C3–C4	𝜋	1.55498	C1–C2	𝜋^∗	0.27464	13.45	0.29	0.058
C3–C4	𝜋	1.55498	C5–C6	𝜋^∗	0.35531	25.35	0.28	0.077
C3–C4	𝜋	1.55498	C13–N14	𝜋^∗	0.21940	23.30	0.25	0.072
C5–C6	𝜋	1.65905	C1–C2	𝜋^∗	0.27464	22.39	0.28	0.072
C5–C6	𝜋	1.65905	C1–C2	𝜋^∗	0.45595	15.42	0.26	0.059
C5–C6	𝜋	1.65905	C7–O8	𝜋^∗	0.28565	27.55	0.24	0.074
C13–C14	𝜋	1.91336	C3–C4	𝜋^∗	0.45595	6.89	0.94	0.023
C13–C14	𝜋	1.91336	C15–C16	𝜋^∗	0.44368	9.43	0.37	0.058
C15–C16	𝜋	1.96604	C13–N14	𝜋^∗	0.21940	11.21	0.24	0.049
C15–C16	𝜋	1.96604	C17–C18	𝜋^∗	0.46912	19.03	0.28	0.066
C15–C16	𝜋	1.96604	C19–C20	𝜋^∗	0.32861	19.83	0.27	0.067
C15–C16	𝜋	1.96604	C21–C22	𝜋^∗	0.18831	15.74	0.29	0.064
C17–C18	𝜋	1.52506	C15–C16	𝜋^∗	0.44368	20.29	0.26	0.066
C17–C18	𝜋	1.52506	C19–C20	𝜋^∗	0.32861	19.87	0.26	0.066
C17–C18	𝜋	1.52506	C24–C25	𝜋^∗	0.46625	19.54	0.27	0.065
C17–C18	𝜋	1.52506	C26–C27	𝜋^∗	0.19336	14.49	0.28	0.061
C19–C20	𝜋	1.68814	C15–C16	𝜋^∗	0.44368	19.18	0.28	0.068
C19–C20	𝜋	1.68814	C17–C18	𝜋^∗	0.46912	17.64	0.29	0.066
C21–C22	𝜋	1.79067	C15–C16	𝜋^∗	0.44368	17.23	0.28	0.066
C24–C25	𝜋	1.53004	C17–C18	𝜋^∗	0.46912	20.01	0.27	0.065
C24–C25	𝜋	1.53004	C26–C27	𝜋^∗	0.19336	14.62	0.27	0.061
C26–C27	𝜋	1.79745	C17–C18	𝜋^∗	0.46912	14.32	0.29	0.062
C26–C27	𝜋	1.79745	C24–C25	𝜋^∗	0.46625	14.02	0.30	0.062
LP(2)O8	𝑛	1.86096	C6–C7	𝜎^∗	0.05894	15.13	0.69	0.093
LP(2)O8	𝑛	1.86096	C7–O9	𝜎^∗	0.10070	32.78	0.57	0.123
LP(1)O9	𝑛	1.96939	C7–O8	𝜎^∗	0.01769	6.52	1.08	0.075
LP(2)O9	𝑛	1.80240	C7–O8	𝜋^∗	0.28565	46.67	0.30	0.108
LP(2)O9	𝑛	1.80240	C7–O8	𝜋^∗	0.28565	46.67	0.30	0.108
LP(1)O12	𝑛	1.97419	C3–C4	𝜎	0.04045	7.37	1.05	0.079
LP(2)O12	𝑛	1.79696	C3–C4	𝜋^∗	0.45595	37.12	0.31	0.102
LP(1)N14	𝑛	1.84279	C3–C4	𝜎^∗	0.03276	10.67	0.74	0.082
LP(1)C23	𝑛	0.99827	C21–C22	𝜋^∗	0.18831	48.68	0.14	0.097
LP(1)C23	𝑛	0.99827	C24–C25	𝜋^∗	0.46625	71.49	0.14	0.103
LP(1)C23	𝑛	0.99827	C21–C22	𝜋^∗	0.33071	68.23	0.13	0.104

^a𝐸(2) means stabilization energy.
^bEnergy difference between the donor and acceptor NBO orbitals.
^c𝐹(𝑖,𝑗) is the Fock matrix element between 𝑖 and 𝑗 NBO orbitals.