Title

Investigations of illicit drugs and precursors via terahertz spectroscopy and solid-state molecular modeling

Date of Award

2010

Degree Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Department

Chemistry

Advisor(s)

Timothy M. Korter

Keywords

Illicit drugs, Terahertz spectroscopy, Molecular modeling

Subject Categories

Chemistry

Abstract

Investigations of a series of biologically active compounds utilizing experimental terahertz (THz) vibrational spectroscopy and density functional theory (DFT) based vibrational predictions and simulations have been performed. The compounds investigated include both over-the-counter pharmaceuticals and potent controlled substances. The five compounds addressed in this manuscript have all been investigated theoretically to determine the identities of the vibrational modes contained within their experimentally ascertained spectra. To properly identify the character of the vibrational modes present in each compound, both solid-state and isolated-molecule calculations to allow for the identifications and proper interpretation of both external modes, such as translations, and internal modes, such as molecular bends. In addition to aiding in the vibrational assignment of spectra, the calculations also help to understand the packing interactions present in these condensed phase compounds, and the effects of hydrogen packing and other environmental interactions on the vibrational spectrum for a given compound. Experimental THz spectra have been compiled for four of the five compounds and are presented here in combination with the theoretical studies for each compound. The vibrational simulations of the five compounds investigated in this study help to illustrate, and further, the predictive power of solid-state modeling to interpret and predict the THz spectra of condensed phase compounds.

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