Table 1 Using the B3LYP method and the DFT/6-311 + G (d, p) basis set, the Gaussian 09 W software optimized the PE molecule’s structural parameters in the ground state. These included the bond length, bond angle, and dihedral angle for the neutral and anion states in the gaseous phase.
Atoms | Bond Length(Å) | Atoms | Bond Angle (°) | Atoms | Dihedral Angle (°) | |||
|---|---|---|---|---|---|---|---|---|
Neutral | Anion | Neutral | Anion | Neutral | Anion | |||
C12-H23 | 1.10 | 1.11 | N3-C12-H23 | 114.01 | 109.77 | C5-N3-C12-H24 | − 176.70 | − 174.64 |
N3-H18 | 1.01 | 1.02 | C5-N3-C12 | 113.93 | 113.11 | C6-C4-C5-O3 | 72.09 | 77.74 |
N3-C5 | 1.45 | 1.47 | N3-C5-C4 | 112.20 | 112.27 | H20-O1-C14-C6 | 173.09 | − 146.70 |
O1-C4 | 1.42 | 1.43 | C4-O1-H20 | 108.52 | 106.63 | O1-C4-C6-C7 | − 30.33 | 41.17 |
C4-C6 | 1.51 | 1.50 | O1-C4-C6 | 108.21 | 108.94 | C4-C6-C8-H17 | − 1.26 | 1.50 |
C8-C10 | 1.39 | 1.39 | C4-C6-C8 | 120.17 | 122.69 | H19-C10-C11-H21 | − 0.12 | − 1.85 |
O2-C9 | 1.37 | 1.39 | C9-O2-H25 | 119.25 | 118.00 | H25-O2-C9-C7 | 179.01 | − 163.21 |
O2-H25 | 0.96 | 0.96 | C9-O2-H25 | 109.54 | 107.65 | C8-C6-C7-C9 | 0.32 | 0.86 |
C7-H16 | 1.08 | 1.08 | C6-C7-H16 | 120.62 | 120.04 | C4-C6-C7-H16 | 3.02 | − 6.58 |
