Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations
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DOI: 10.1016/j.cpletx.2019.100006
Abstract: 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,… read more here.
Keywords: vibrational dynamics; periodic dft; fluorobenzaldehyde periodic; dft calculations ... See more keywords