title: Examination of phencyclidine hydrochloride via cryogenic terahertz spectroscopy, solid-state density functional theory, and X-ray diffraction.
abstract: The terahertz (THz) spectrum of phencyclidine hydrochloride from 7.0 to 100.0 cm(-1) has been measured at cryogenic (78.4 K) temperature. The complete structural analysis and vibrational assignment of the compound have been performed employing solid-state density functional theory utilizing eight generalized gradient approximation density functionals and both solid-state and isolated-molecule methods. The structural results and the simulated spectra display the substantial improvement obtained by using solid-state simulations to accurately assign and interpret solid-state THz spectra. A complete assignment of the spectral features in the measured THz spectrum has been completed at a VWN-BP/DNP level of theory, with the VWN-BP density functional providing the best-fit solid-state simulation of the experimentally observed spectrum. The cryogenic THz spectrum contains eight spectral features that, at the VWN-BP/DNP level, consist of 15 infrared-active vibrational modes. Of the calculated modes, external crystal vibrations are predicted to account for 42% of the total spectral intensity.
authors.affiliation: Department of Chemistry, Syracuse University, Syracuse, New York 13244-4100, USA.
authors.forename: Patrick M
authors.initials: PM
authors.lastname: Hakey
authors.forename: Matthew R
authors.initials: MR
authors.lastname: Hudson
authors.forename: Damian G
authors.initials: DG
authors.lastname: Allis
authors.forename: Wayne
authors.initials: W
authors.lastname: Ouellette
authors.forename: Timothy M
authors.initials: TM
authors.lastname: Korter