Abstract
Aminobutyric acid, a non-proteinogenic amino acid, is present in the human body and influences physiological functions, exhibiting promising pharmaceutical prospects. γ-Aminobutyric Acid (GABA) and its isomer, L-2-Aminobutyric Acid (L-AABA), exhibit unique characteristic absorption peaks in the 0.6 to 2.5 THz range. To elucidate the mechanisms behind these absorption peaks, this study employed Density Functional Theory (DFT) for theoretical simulations of the crystal cell models of L-AABA and GABA, achieving terahertz spectra consistent with experimental results. Additionally, the study utilized Vibrational Mode Automatic Relevance Determination (VMARD) and Interaction Region Indicator (IRI) methodologies to interpret the vibrational modes corresponding to different absorption peaks and to detail the locations and types of intermolecular interactions within the crystals. Research indicates that the combination of terahertz time-domain spectroscopy (THz-TDS) and theoretical calculations can serve as an effective method for identifying isomers of Aminobutyric Acid and detecting intermolecular weak interactions such as hydrogen bonds within these crystals.
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