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

Table 2

Comparison of DFT/B3LYP/6-311++G (2d, 2p) calculated and experimental values [1]* of ¹H chemical shift (ppm) relative to the TMS for the title compound.

Atom	Experimental value		6311++G	6311++G	6-311++G
			(2d, 2p)/GIAO	(2d, 2p)/CGCST
H39	14.15	(s, 1H, Ar OH)	15.22	15.69	15.68
H40	9.37	(s, 1H, N=CH)	9.34	9.56	9.56
H41, H42, H43, H44	8.04–8.48	(9H, Ar CH, Pyrene)	8.32–9.03	8.46–9.46	8.45–9.46
H45, H46, H47, H48
H49
H31	8.50	(d, 1H, Ar CH)	8.50	8.77	8.77
H32	7.16	(d, 1H, Ar CH)	7.34	7.70	7.70
H33	8.66	(s, 1H, Ar CH)	8.66	8.99	8.99
H34, H35	4.32–4.38	(s, 2H, O–CH2)	4.27–4.32	4.75–4.82	4.74–4.81
H36, H37, H38	1.36–1.40	(T, 3H, C–CH3)	1.31–1.46	1.60–1.89	1.60–1.89