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High pressure Raman study of isobutyramide.
- Source :
-
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy . Apr2024, Vol. 311, pN.PAG-N.PAG. 1p. - Publication Year :
- 2024
-
Abstract
- [Display omitted] • Raman spectra of IBA crystal from ambient to 30 GPa were measured. • Raman modes of IBA at ambient were assigned based on the CASTEP calculations. • Raman spectra of IBA under high pressure were analyzed in detail. • The phase transitions of IBA were observed at 1, 2 and 10 GPa, respectively. Isobutyramide (IBA) has attracted considerable attention due to its expansive prospects for practical applications in the synthesis of drugs, dyes and other organic compounds. Herein we perform the high-pressure studies of IBA crystal by Raman spectral measurements at room temperature from ambient pressure to 30 GPa by using diamond anvil cells (DACs) to gain comprehensive insights into its structure and stability. Raman vibrational modes of IBA crystal at ambient pressure are resolved based on the experimental results and the first-principles theoretical calculations. High-pressure Raman scattering results show the Raman bands splitting, emergence/disappearance of the Raman bands and discontinuous wavenumber shifts at 1, 2 and 10 GPa, which indicate that IBA crystal undergoes three structural phase transitions at corresponding pressure. In addition, softening of the C = O and N–H stretching vibrational modes of IBA with increasing pressure can be interpreted by the reorganization of the hydrogen bond network of IBA molecules due to phase transition. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13861425
- Volume :
- 311
- Database :
- Academic Search Index
- Journal :
- Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 175681825
- Full Text :
- https://doi.org/10.1016/j.saa.2024.124045