title: Terahertz spectroscopic investigation of S-(+)-ketamine hydrochloride and vibrational assignment by density functional theory.
abstract: The terahertz (THz) spectrum of (S)-(+)-ketamine hydrochloride has been investigated from 10 to 100 cm(-1) (0.3-3.0 THz) at both liquid-nitrogen (78 K) and room (294 K) temperatures. Complete solid-state density functional theory structural analyses and normal-mode analyses are performed using a single hybrid density functional (B3LYP) and three generalized gradient approximation density functionals (BLYP, PBE, PW91). An assignment of the eight features present in the well-resolved cryogenic spectrum is provided based upon solid-state predictions at a PW91/6-31G(d,p) level of theory. The simulations predict that a total of 13 infrared-active vibrational modes contribute to the THz spectrum with 26.4% of the spectral intensity originating from external lattice vibrations.
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: Damian G
authors.initials: DG
authors.lastname: Allis
authors.forename: Matthew R
authors.initials: MR
authors.lastname: Hudson
authors.forename: Wayne
authors.initials: W
authors.lastname: Ouellette
authors.forename: Timothy M
authors.initials: TM
authors.lastname: Korter