Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations


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)


Ribeiro-Claro P.J.A.; Vaz P.D.; Nolasco M.M.; Araujo C.F.; Gil F.P.S.C.; Amado A.M.

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This work was developed within the scope of the projects CICECO-Aveiro Institute of Materials , POCI-01-0145-FEDER-007679 (FCT Ref. UID /CTM /50011/2013) and Unidade de Qu’mica-F’sica Molecular (UID/Multi/00070/2013), financed by Portuguese funds through the FCT/MEC , Portugal, and when appropriate co-financed by FEDER/EU under the PT2020 Partnership Agreement. FCT is also gratefully acknowledged for funding a PhD grant to CFA (SFRH/BD/129040/2017) and a researcher contract to MMN (IF/01468/2015) under the program IF 2015. The STFC Rutherford Appleton Laboratory, U.K., is thanked for access to neutron beam facilities. CASTEP calculations were made possible due to the computing resources provided by STFC Scientific Computing Department's SCARF cluster.

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