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Tristan Mackenzie - Inorganic Computational Labs

Week One

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In this project, Gaussian was explored to calculate electronic and physical properties of small molecules and the results were compared to literature. The molecules were BH₃, BBr₃, GaBr₃ and TlBr₃. Additionally, the B-N bond strength of NH₃BH₃ and the B-O bond strength of BH₃(THF) were calculated. The MO diagram of BH₃ and the NBO analysis of NH₃ were included.

Week Two - Pnictogen Heteroaromatics

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Convergence results:
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In this project, the protonations of pnictogen heteroaromatic systems were computed to show how the position of a second heteroatom affects the molecule. The dipole moments, spectra and charge distribution were also computed. The following protonations of nitrogen and phosphorus molecules were considered: