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

Table 1

The selected calculated and experimental values [1]* for the stable conformation of the title compound.

Serial number	𝑅 (bond length/angstrom)	Calculated	Experimental
1	𝑅 (3, 12)	1.36	1.35
2	𝑅 (7, 8)	1.24	1.23
3	𝑅 (13, 14)	1.30	1.29
4	𝑅 (9, 7)	1.37	1.34
5	𝑅 (9, 10)	1.48	1.45
6	𝑅 (14, 15)	1.41	1.41
Serial number	𝐴 (angle/degrees)	Calculated	Experimental
1	𝐴 (13-14-15)	121.30	120.98
2	𝐴 (12-3-4)	121.10	120.37
3	𝐴 (8-7-6)	124.98	124.94
4	𝐴 (9-10-11)	106.83	106.84
5	𝐴 (7-9-10)	117.12	117.78
6	𝐴 (12-3-2)	118.82	118.86
7	𝐴 (8-7-9)	122.09	123.01
8	𝐴 (9-7-6)	112.92	112.95

𝑅: Bond lengths (in Angstrom); 𝐴: Angles (in Degrees).