Research Article
DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene
Table 1
Optimized geometric parameters (bond lengths, bond angles, and selected dihedral angels) of DMAB at the DFT/B3LYP/6-311G++ level and at MP2/6-311G++.
| | Parameter | MP2/6-311G++ | B3LYP/6-311G++ | B3LYP/6-311G++ | B3LYP/6-311G++ | | Gas | Gas | Water | Ethanol |
| | Bond length (Å) | | N1-N2 | 1.25 | 1.25 | 1.28 | 1.28 | | N1-C22 | 1.39 | 1.40 | 1.43 | 1.43 | | N2-C3 | 1.40 | 1.40 | 1.41 | 1.41 | | C3-C4 | 1.46 | 1.46 | 1.41 | 1.41 | | C3-C6 | 1.34 | 1.34 | 1.42 | 1.42 | | C4-C5 | 1.34 | 1.34 | 1.39 | 1.39 | | C4-H9 | 1.07 | 1.08 | 1.09 | 1.09 | | C5-C8 | 1.46 | 1.46 | 1.43 | 1.43 | | C5-H10 | 1.07 | 1.08 | 1.08 | 1.08 | | C6-C7 | 1.46 | 1.46 | 1.39 | 1.39 | | C6-H11 | 1.07 | 1.08 | 1.09 | 1.09 | | C7-C8 | 1.34 | 1.34 | 1.43 | 1.43 | | C7-H12 | 1.07 | 1.08 | 1.08 | 1.08 | | C8-N13 | 1.33 | 1.32 | 1.38 | 1.38 | | N13-C14 | 1.47 | 1.47 | 1.47 | 1.47 | | N13-C15 | 1.47 | 1.47 | 1.47 | 1.47 | | C14-H16 | 1.08 | 1.09 | 1.09 | 1.09 | | C14-H17 | 1.08 | 1.09 | 1.10 | 1.09 | | C14-H18 | 1.09 | 1.09 | 1.10 | 1.10 | | C15-H19 | 1.09 | 1.09 | 1.09 | 1.09 | | C15-H20 | 1.08 | 1.09 | 1.10 | 1.10 | | C15-H21 | 1.08 | 1.09 | 1.10 | 1.10 | | C22-C23 | 1.46 | 1.46 | 1.41 | 1.41 | | C22-C27 | 1.33 | 1.34 | 1.41 | 1.41 | | C23-C24 | 1.34 | 1.34 | 1.40 | 1.41 | | C23-H28 | 1.08 | 1.08 | 1.09 | 1.09 | | C24-C25 | 1.46 | 1.46 | 1.40 | 1.40 | | C24-H29 | 1.07 | 1.08 | 1.09 | 1.09 | | C25-C26 | 1.34 | 1.34 | 1.41 | 1.41 | | C25-H30 | 1.08 | 1.08 | 1.09 | 1.09 | | C26-C27 | 1.45 | 1.46 | 1.40 | 1.40 | | C26-H31 | 1.08 | 1.08 | 1.09 | 1.09 | | C27-H32 | 1.07 | 1.08 | 1.09 | 1.09 | | Bond angles (°) | | N2-N1-C22 | 199.9 | 120.0 | 116.2 | 116.2 | | N2-C3-C6 | 199.9 | 120.0 | 125.3 | 125.2 | | C4-C3-C6 | 120.0 | 120.0 | 118.4 | 118.5 | | C3-C4-C5 | 120.1 | 120.0 | 121.4 | 121.4 | | C4-C5-H10 | 120.0 | 120.0 | 118.7 | 118.7 | | C8-C5-H10 | 119.9 | 120.0 | 120.6 | 120.6 | | C3-C6-H11 | 120.0 | 120.0 | 119.6 | 119.5 | | C7-C6-H11 | 120.0 | 120.0 | 119.6 | 119.7 | | C6-C7-C8 | 120.0 | 120.0 | 121.1 | 121.1 | | C6-C7-H12 | 120.0 | 120.0 | 118.5 | 118.5 | | C5-C8-C7 | 119.9 | 120.0 | 117.6 | 117.6 | | C8-N13-C15 | 120.0 | 120.0 | 120.6 | 120.6 | | C14-N13-C15 | 120.1 | 120.0 | 118.9 | 119.0 | | N13-C14-H16 | 109.4 | 109.5 | 109.0 | 109.0 | | N13-C14-H17 | 109.5 | 109.5 | 111.4 | 111.4 | | N13-C14-H18 | 109.5 | 109.5 | 111.4 | 111.4 | | H16-C14-H17 | 109.5 | 109.5 | 108.3 | 108.3 | | H16-C14-H18 | 109.5 | 109.5 | 108.3 | 108.3 | | H17-C14-H18 | 109.4 | 109.5 | 108.4 | 108.4 | | N13-C15-H19 | 109.6 | 109.5 | 109.0 | 109.0 | | N13-C15-H20 | 109.5 | 109.5 | 111.5 | 111.4 | | N13-C15-H21 | 109.4 | 109.5 | 111.4 | 111.5 | | H19-C15-H20 | 109.5 | 109.5 | 108.2 | 109.2 | | H19-C15-H21 | 109.5 | 109.5 | 108.2 | 108.2 | | H20-C15-H21 | 109.5 | 109.5 | 108.4 | 108.4 | | N1-C22-C23 | 119.9 | 120.0 | 115.5 | 115.5 | | N1-C22-C27 | 120.0 | 120.0 | 124.4 | 124.4 | | C24-C23-H28 | 120.0 | 120.0 | 121.0 | 121.0 | | C25-C24-H29 | 120.0 | 120.0 | 120.2 | 120.2 | | C24-C25-C26 | 119.9 | 120.0 | 119.8 | 119.8 | | C25-C26-C27 | 119.9 | 120.0 | 120.5 | 120.5 | | C27-C26-H31 | 120.0 | 120.0 | 119.6 | 119.6 | | C22-C27-C26 | 120.1 | 120.0 | 119.7 | 119.7 | | Dihedral angle (°) | | C22-N1-N2-C3 | 180.0 | 180.0 | 179.9 | 179.5 | | N2-N1-C22-C23 | 180.2 | 180.0 | 179.5 | 178.2 | | N2-N1-C22-C27 | 0.0 | 0.0 | 0.5 | 2.1 | | N1-N2-C3-C4 | 180.0 | 179.9 | 179.8 | 178.8 | | N2-C3-C6-C7 | 180.0 | 180.0 | 180.0 | 180.0 | | N2-C3-C6-H11 | 0.0 | 0.0 | 0.1 | 0.0 | | C3-C4-C5-C8 | 0.0 | 0.0 | 0.0 | 0.2 | | C3-C4-C5-H10 | 180.1 | 180.0 | 180.0 | 179.9 | | C4-C5-C8-C7 | 0.0 | 0.0 | 0.0 | 0.0 | | C4-C5-C8-N13 | 179.9 | 180 | 180.0 | 180.0 | | H10-C5-C8-C7 | 180.0 | 180.0 | 180.0 | 179.9 | | H10-C5-C8-N13 | 0.0 | 0.0 | 0.0 | 0.0 | | C8-N13-C14-H18 | 58.8 | 60.0 | 60.4 | 60.4 | | C15-N13-C14-H17 | 119.9 | 120.0 | 119.3 | 119.0 | | C8-N13-C15-H21 | 58.8 | 59.9 | 60.4 | 60.6 | | C14-N13-C15-H20 | 120.0 | 120.0 | 119.2 | 119.6 |
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