Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
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
Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study
Sign Up to like & getrecommendations! Published in 2022 at "Materials"
DOI: 10.3390/ma15020475
Abstract: The structure and dynamics of crystalline 4-(dimethylamino) benzaldehyde, 4DMAB, are assessed through INS spectroscopy combined with periodic DFT calculations. The excellent agreement between experimental and calculated spectra is the basis for a reliable assignment of… read more here.
Keywords: periodic dft; methyl groups; dynamics crystalline; dimethylamino benzaldehyde ... See more keywords