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Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT Calculations
Authors: Paulo J.A. Ribeiro-Claro; Pedro D. Vaz; Mariela M. Nolasco; Catarina F. Araujo; F.P.S.C. Gil; Ana M. Amado
Ref.: Chem. Phys. Lett. 2, 100006 (2019)
Abstract: A thorough vibrational portrait of 4-fluorobenzaldehyde is presented, covering Infrared (Mid- and Far-), Raman and Inelastic Neutron Scattering (INS) spectra. Periodic DFT calculations (CASTEP) of a model 4FB crystal proved useful for vibrational assignment, yielding estimates of experimental spectra with near one-to-one correspondence – including the correct estimation of overtone and combination modes. A striking similarity among the Far-IR spectrum of liquid 4FB and that estimated based on a periodic structure indicates that the solid-liquid transition induces soft structural changes which leave most vibrational modes unaffected – except for those directly involved in CH…O bonding, where crystal field splitting is observed.
