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

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 …