TABLE 3.
Experimental and calculated THz vibrational frequencies and corresponding vibrational modes for Adenosine and Thymidine.
| Peaks | Main vibrational modes | Description | |
|---|---|---|---|
| Exp. | Cal. | ||
| Adenosine | |||
| 1.96 | 1.83 | Collective vibration | D (92.8%), A (2.8%), R (2.7%), L (1.7%) |
| 2.75 | 2.61 | Collective vibration | D (93.3%), A (2.0%), R (3.4%), L (1.3%) |
| 3.01 | 2.83 | Collective vibration | D (94.3%), A (4.2%), R (1.1%), L (0.4%) |
| 3.33 | 3.11 | Collective vibration | D (96.3%), A (1.4%), R (1.6%), L (0.7%) |
| 4.42 | 4.48 | Collective vibration | D (95.4%), A (2.0%), R (1.9%), L (0.7%) |
| 5.03 | 5.33 | Collective vibration | D (96.9%), A (2.6%), R (0.5%), L (0.0%) |
| 6.21 | 6.26 | Partial vibration | D (97.9%), A (1.3%), R (0.8%), L (0.0%) |
| 6.76 | 6.99 | Partial vibration | D (98.9%), A (1.1%), R (0.0%), L (0.0%) |
| 8.64 | Partial vibration | D (83.5%), A (11.2%), R (5%), L (0.3%) | |
| 9.81 | Partial vibration | D (94.2%), A (5.4%), R (0.0%), L (0.4%) | |
| Thymidine | |||
| 1.34 | 1.14 | Collective vibration | D (96.9%), A (1.3%), R (0.9%), L (0.9%) |
| 1.66 | 1.66 | Collective vibration | D (98.0%), A (0.0%), R (2.0%), L (0.0%) |
| 2.16 | 2.13 | Collective vibration | D (92.7%), A (2.0%), R (3.9%), L (1.4%) |
| 2.54 | |||
| 3.07 | 3.01 | Collective vibration | D (97.4%), A (0.8%), R (0.8%), L (1.0%) |
| 3.66 | 3.36 | Collective vibration | D (94.4%), A (0.4%), R (4.1%), L (1.1%) |
| 4.65 | 4.36 | Collective vibration | D (95.4%), A (0.6%), R (2.9%), L (1.1%) |
| 5.12 | 4.95 | Collective vibration | D (93.5%), A (1.5%), R (5.0%), L (0.0%) |
| 5.53 | 5.27 | Collective vibration | D (86.2%), A (5.6%), R (6.6%), L (1.6%) |
| 6.08 | 5.85 | Collective vibration | D (96.6%), A (1.1%), R (1.8%), L (0.5%) |
| 8.18 | 7.94 | Partial vibration | D (92.6%), A (5.1%), R (2.3%), L (0.0%) |
| 8.43 | Partial vibration | D (97.1%), A (1.1%), R (1.8%), L (0.0%) | |
| 8.87 | Partial vibration | D (92.0%), A (6.5%), R (1.5%), L (0.0%) | |
| 9.31 | Partial vibration | D (94.8%), A (4.1%), R (0.8%), L (0.3%) | |
D, Out-of-plane bending; A, In-plane bending; R, In-plane stretching; L, Deformation vibration.