Honors Theses

Date of Award


Document Type

Undergraduate Thesis


Chemistry and Biochemistry

First Advisor

Gregory Tschumper

Relational Format



This investigation studies the interactions between various nitroaromatic high energy density materials (HEDMs) and a pair of silver atoms (Ag2). Additionally, we examine the changes in frequency, infrared (IR) intensities, and Raman activities induced by the Ag2 unit as the complexes form. Full geometry optimizations of the isolated HEDM molecules as well as complexes where Ag2 is bound to various argyrophillic sites of these compounds have been carried out along with the corresponding harmonic vibrational frequency computations using the M06-2X density functional with a correlation consistent triple-ζ basis set augmented with diffuse functions on all atoms and a relativistic pseudopotential for Ag atoms (i.e., aug-cc-pVTZ for H, C, N, O and aug-cc-pVTZ-PP for Ag; denoted aVTZ). Multiple binding motifs with silver were found for each HEDM. These results have been compared to those for the isolated molecules to examine changes in the vibrational frequencies, IR intensities, and Raman activities that occur upon complexation, and this information can be used to help discriminate between the different binding sites. The results of this study may lead to a better understanding and interpretation of surface-enhanced Raman spectroscopy (SERS) experiments on nitrobenzenes and potentially relative HEDMs by offering insight into the interactions between nitrobenzenes and silver at the molecular level.

Accessibility Status

Searchable text

Included in

Chemistry Commons



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