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
|