Yun-fan YANG, Jian-bo HU, Yong-gang LIU, Qiang-qiang LIU, Hang ZHANG, Jian-jie XU, Teng-xiao GUO. DFT/TDDFT Study on Spectra of Peptides[J]. Spectroscopy and Spectral Analysis, 2021, 41(10): 3172
- Spectroscopy and Spectral Analysis
- Vol. 41, Issue 10, 3172 (2021)
Fig. 1. Structures of GHRP-6 (a), Oxytocin (b)
Fig. 2. Optimized structures (a) and Vibration spectrum (b) of GHRP-6
Fig. 3. Optimized structures and Vibration spectrum of Oxytocin
Fig. 4. UV-Vis spectra of GHRP-6 (a) and Oxytocin (b)
Solid: Calculation results; Short Dash: Experimental results
Solid: Calculation results; Short Dash: Experimental results
Fig. 5. The π*→π transition of the molecular frontier orbital of GHRP-6 (a) and Oxytocin (b)
Fig. 6. Fluorescence spectra of GHRP-6 (a) and Oxytocin (b)
Solid: Calculation results; Short Dash: Experimental results
Solid: Calculation results; Short Dash: Experimental results
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Table 1. Dihedral angles between aromatic amino acids and connected atoms in the polypeptide
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