Date of Award
Bachelor of Science
Biochemistry & Molecular Biol.
Dr. Samuel Abrash
Polycyclic aromatic hydrocarbons (PAHs) are hypothesized to comprise a significant portion of interstellar carbon identified from the Diffuse Interstellar Bands (DIBs). Gas phase cation-molecule reactions between compounds that previously existed as weakly bound species provides the best explanation for the emergence of PAHs in the interstellar medium (ISM). In this work, we use computational methods to characterize one of these weakly-bound systems. We discovered that intramolecular charge distribution (calculated using the Natural Population Analysis) dictate the complexes formed between a paradifluorobenzene cation and either one or two HCN molecules. Additionally, the relative stabilities of the complexes and the binding energies released upon their formation are also determined by the molecular charge distribution. Ultimately, this finding helps us better understand the properties that dictate weakly-bound species that potentially serve as precursors for reactive systems in the ISM.
Rowe, John C. IV, "Computational studies of paradifluorobenzene cations and hydrogen cyanide molecule" (2016). Honors Theses. 931.