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ABSTRACT:
SUBMITTER: Nolasco MM
PROVIDER: S-EPMC8780805 | biostudies-literature | 2022 Jan
REPOSITORIES: biostudies-literature
Nolasco Mariela M MM Ribeiro-Claro Paulo J A PJA Vaz Pedro D PD
Materials (Basel, Switzerland) 20220108 2
The structure and dynamics of crystalline 4-(dimethylamino) benzaldehyde, 4DMAB, are assessed through INS spectroscopy combined with periodic DFT calculations. The excellent agreement between experimental and calculated spectra is the basis for a reliable assignment of INS bands. The external phonon modes of crystalline 4DMAB are quite well described by the simulated spectrum, as well as the modes involving low-frequency molecular vibrations. Crystal field splitting is predicted and observed for ...[more]