Research Article
Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method
Table 3
Comparison of B3LYP/6-311++G(2d, 2p) calculated and experimental values [
1]* of
13C chemical shift (ppm) relative to the TMS for the title compound.
| | Atom | Experimental | | 6-311++G | 6-311++G | 6-311++G | | (2d, 2p)/GIAO | (2d, 2p)/CGST |
| | C15–C30 | 117.52–141.50 | (16C, Ar C, pyrene) | 115.60–148.50 | 118.77–167.66 | 118.76–167.66 | | C1–C6 | 115.67–165.12 | (6C, Ar C, substituted benzene) | 121.53–175.80 | 120.60–176.80 | 120.59–176.80 | | C7 | 165.88 | (1C, Ar C=O) | 180.00 | 179.0 | 179.07 | | C13 | 162.81 | (1C, Ar C=N) | 169.94 | 167.66 | 167.66 | | C10 | 60.98 | (1C, OCH2) | 60.56 | 68.66 | 68.66 | | C11 | 14.44 | (1C, CH3) | 13.48 | 13.51 | 13.50 |
|
|
