Examination of phencyclidine hydrochloride via cryogenic terahertz spectroscopy, solid-state density functional theory, and x-ray diffraction

Patrick M. Hakey, Matthew R. Hudson, Damian G. Allis, Wayne Ouellette, Timothy M. Korter

Research output: Contribution to journalArticle

22 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)13013-13022
Number of pages10
JournalJournal of Physical Chemistry A
Volume113
Issue number46
DOIs
StatePublished - Nov 19 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Examination of phencyclidine hydrochloride via cryogenic terahertz spectroscopy, solid-state density functional theory, and x-ray diffraction'. Together they form a unique fingerprint.

  • Cite this