Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study

Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study

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...

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Bibliographic Details
Main Authors: Mariela M. Nolasco, Paulo J. A. Ribeiro-Claro, Pedro D. Vaz
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Materials
Subjects:
density functional theory
inelastic neutron scattering
vibrational assignment
molecular crystal
methyl torsion
Online Access:https://www.mdpi.com/1996-1944/15/2/475

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https://www.mdpi.com/1996-1944/15/2/475

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