Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

The present work emphasizes the value of periodic density functional theory (DFT) calculations in the assessment of the vibrational spectra of molecular crystals. Periodic calculations provide a nearly one-to-one match between the calculated and observed bands in the inelastic neutron scattering (IN...

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Bibliographic Details
Main Authors: Mariela M. Nolasco, Catarina F. Araujo, Pedro D. Vaz, Ana M. Amado, Paulo Ribeiro-Claro
Format: Article
Language:English
Published: MDPI AG 2020-03-01
Series:Molecules
Subjects:
inelastic neutron scattering
density functional theory
vibrational assignment
molecular crystal
torsional potential
c-h···o hydrogen bonds
Online Access:https://www.mdpi.com/1420-3049/25/6/1374

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https://www.mdpi.com/1420-3049/25/6/1374

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