Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations
authors Ribeiro-Claro P.J.A.; Vaz P.D.; Nolasco M.M.; Araujo C.F.; Gil F.P.S.C.; Amado A.M.
nationality International
journal Chemical Physics Letters: X
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 Ð 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 Ð except for those directly involved in CÐHÉO bonding, where crystal field splitting is observed. © 2019 The Author(s)
publisher ELSEVIER
year published 2019
volume 2
digital object identifier (doi) 10.1016/j.cpletx.2019.100006
unique article identifier 2-s2.0-85060672215