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