Terahertz spectroscopic investigation of S-(+)-ketamine hydrochloride and vibrational assignment by density functional theory

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

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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 infraredactive vibrational modes contribute to the THz spectrum with 26.4% of the spectral intensity originating from external lattice vibrations.

Original languageEnglish (US)
Pages (from-to)4364-4374
Number of pages11
JournalJournal of Physical Chemistry A
Volume114
Issue number12
DOIs
StatePublished - Apr 1 2010

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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