The solid-state terahertz spectrum of MDMA (Ecstasy) - A unique test for molecular modeling assignments

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

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

The terahertz (THz, far-infrared) spectrum of 3,4-methylene-dioxymethamphetamine hydrochloride (Ecstasy) is simulated using solid-state density functional theory. While a previously reported isolated-molecule calculation is noteworthy for the precision of its solid-state THz reproduction, the solid-state calculation predicts that the isolated-molecule modes account for only half of the spectral features in the THz region, with the remaining structure arising from lattice vibrations that cannot be predicted without solid-state molecular modeling. The molecular origins of the internal mode contributions to the solid-state THz spectrum, as well as the proper consideration of the protonation state of the molecule, are also considered.

Original languageEnglish (US)
Pages (from-to)353-356
Number of pages4
JournalChemical Physics Letters
Volume463
Issue number4-6
DOIs
StatePublished - Oct 1 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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