{
  "abstract": "Weak molecular interactions and subtle conformational variations can directly modulate C-H bond strength, yet their spectroscopic signatures as a probe of polymorphism remain largely unexplored. Here, chiral phenylalanine in anhydrous Form I, hemi-hydrated fiber, and hydrogel states were investigated by Raman, IR, and vibrational circular dichroism (VCD) spectroscopy combined with DFT calculations, focusing on the C-H stretching region. Isotopic substitution combined with VCD analysis reveals coexistence of gauche (G -) and trans (T) conformers in the fiber and hydrogel. The methine C-D stretching vibration of the T conformer exhibits a marked blue shift relative to the G-conformer, indicating strengthening of the C-H bond induced by close-range electrostatic repulsion from a neighboring NH₃⁺ group. Raman analysis of the hydrogel demonstrates preservation of the local G -/T hydrogen-bonded pairing motif and associated π-π interactions despite the absence of long-range crystalline order. These results demonstrate that C-H stretching vibrations serve as highly sensitive reporters of weak molecular interactions and local structural organization in condensed phases.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "name": "Ke Lin"
    },
    {
      "name": "Botao Yao"
    },
    {
      "name": "Zhiqiang Wang"
    },
    {
      "name": "Anne Zehnacker-Rentien"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0f84px6wmnm7e.bib",
  "cited_by": 0,
  "doi": "10.1016/j.saa.2026.128297",
  "fulltext_url": null,
  "id": "0f84px6wmnm7e",
  "issns": [
    "1386-1425",
    "1873-3557"
  ],
  "landing_url": "https://hal.science/hal-05798609v1",
  "language": "en",
  "licence": "CC-BY-NC-SA-4.0",
  "licence_label": "CC BY-NC-SA 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-sa/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "hal",
      "1.chim.theo"
    ],
    [
      "openalex",
      "1304|Spectroscopy Techniques in Biomedical and Chemical Research"
    ]
  ],
  "openalex": "W7165443217",
  "pdf_url": "https://hal.science/hal-05798609/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-14",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/0f84px6wmnm7e.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:56Z",
      "native_id": "hal-05798609",
      "source": "hal",
      "url": "https://hal.science/hal-05798609v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "hal:1.chim.theo",
      "subfield": "theoretical"
    }
  ],
  "title": "Spectroscopic identification of gauche and trans conformers in L-phenylalanine Fiber and hydrogel via CH/CD stretching vibrations",
  "title_text": "Spectroscopic identification of gauche and trans conformers in L-phenylalanine Fiber and hydrogel via CH/CD stretching vibrations",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:56Z",
  "url": "https://research.draconitic.com/paper/0f84px6wmnm7e",
  "venue": "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-...]",
  "versions": []
}