TY - JOUR
T1 - The solid-state terahertz spectrum of MDMA (Ecstasy) - A unique test for molecular modeling assignments
AU - Allis, Damian G.
AU - Hakey, Patrick M.
AU - Korter, Timothy M.
N1 - Funding Information:
The authors wish to thank the reviewers for valuable comments. D.G.A. thanks the Intelligence Community Post-doctoral Research Fellowship Program (ICPRFP) for support.
PY - 2008/10/1
Y1 - 2008/10/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2008.08.024
DO - 10.1016/j.cplett.2008.08.024
M3 - Article
AN - SCOPUS:52049113925
SN - 0009-2614
VL - 463
SP - 353
EP - 356
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -