[HTML][HTML] Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations

PJA Ribeiro-Claro, PD Vaz, MM Nolasco… - Chemical Physics …, 2019 - Elsevier
PJA Ribeiro-Claro, PD Vaz, MM Nolasco, CF Araujo, F Gil, AM Amado
Chemical Physics Letters, 2019Elsevier
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 …
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 Csingle bondH…O bonding, where crystal field splitting is observed.
Elsevier
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