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 |
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