Cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride and assignment using solid-state density functional theory

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

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

The cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride from 10.0 to 100.0 cm-1 is presented, as is the complete structural analysis and vibrational assignment of the compound using solid-state density functional theory. This cryogenic investigation reveals multiple spectral features that were not previously reported in room-temperature terahertz studies of the title compound. Modeling of the compound employed eight density functionals utilizing both solid-state and isolated-molecule methods. The results clearly indicate the necessity of solid-state simulations for the accurate assignment of solid-state THz spectra. Assignment of the observed spectral features to specific atomic motions is based on the BP density functional, which provided the best-fit solid-state simulation of the experimental spectrum. The seven experimental spectral features are the result of thirteen infrared-active vibrational modes predicted at a BP/DNP level of theory with more than 90% of the total spectral intensity associated with external crystal vibrations.

Original languageEnglish (US)
Pages (from-to)5119-5127
Number of pages9
JournalJournal of Physical Chemistry A
Volume113
Issue number17
DOIs
StatePublished - Apr 30 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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