Research Article
Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study
Table 9
Calculated thermodynamic properties of tetrahydrofuran and its derivatives by B3LYP/6-311 G (d, p) methods.
| | THF | Amino THF | 1,2-Diamino THF | 1,2,3-Triamino THF | 1,2,3,4-Tetra-amino THF |
| | (thermal) (kcalmol−1) | Total | 75.553 | 87.449 | 99.560 | 110.546 | 122.799 | Translational | 0.889 | 0.889 | 0.889 | 0.889 | 0.889 | Rotational | 0.889 | 0.889 | 0.889 | 0.889 | 0.889 | Vibrational | 73.776 | 85.672 | 97.783 | 108.769 | 121.022 |
| | (cal K−1mol−1) | Total | 14.943 | 22.356 | 26.632 | 32.701 | 36.652 | Translational | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | Rotational | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | Vibrational | 8.982 | 16.394 | 20.671 | 26.739 | 30.690 |
| | (cal K−1mol−1) | Total | 67.259 | 78.055 | 81.513 | 88.746 | 91.737 | Translational | 38.741 | 39.305 | 39.779 | 40.188 | 40.548 | Rotational | 24.911 | 26.233 | 27.149 | 28.115 | 28.869 | Vibrational | 3.607 | 12.517 | 14.584 | 20.443 | 22.320 |
|
|