New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations

New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations

The dynamics of 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a tentative crystal structure, based on its similarit...

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Bibliographic Details
Main Authors: Paulo J. A. Ribeiro-Claro, Pedro D. Vaz, Mariela M. Nolasco, Francisco P. S. C. Gil, Luís A. E. Batista de Carvalho, Maria Paula M. Marques, Ana M. Amado
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Materials
Subjects:
density functional theory
inelastic neutron scattering
vibrational assignment
molecular crystal
torsional potential
C–H…O hydrogen bonds
Online Access:https://www.mdpi.com/1996-1944/14/16/4561

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https://www.mdpi.com/1996-1944/14/16/4561

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