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- W4386570001 abstract "The structural and vibrational properties of the glycyl-L-phenylalanine dipeptide were investigated using vibrational spectroscopy (Raman and infrared) and first-principle calculations. Raman spectroscopy measurements were performed between 100 and 3200 cm-1 and infrared spectroscopy from 100 and 3200 cm-1 under ambient conditions. The conformational analysis of the zwitterionic form of the dipeptide was performed using the B3LYP functional, the 6-311++ base set and the Polarizable Continuum Model of solvation, determining the lowest energy conformation and assigning the vibrational modes. The effect of pressure on the glycyl-1-phenylalanine crystal was investigated using the Raman spectroscopy between 0.0 and -7.1 GPa in the spectral region of 100 - 3200 cm-1. As a result, conformational changes around 1.0 GPa were observed in the lattice modes and in some internal modes, showing a reorganization of the molecule in the crystal. In the decompression process, it was observed that the conformational change is reversible and the original Raman spectrum is recoverd." @default.
- W4386570001 created "2023-09-10" @default.
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- W4386570001 date "2024-01-01" @default.
- W4386570001 modified "2023-10-18" @default.
- W4386570001 title "Structural and Vibrational Analysis of Glycyl-L-Phenylalanine and Phase Transition under High-Pressure" @default.
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- W4386570001 doi "https://doi.org/10.1016/j.saa.2023.123383" @default.
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