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 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 CHO 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