Quantum Chemical Exploration of Nitriles in Prebiotic Chemistry and Astrobiology
Licentiate thesis, 2020
In this thesis we computationally evaluate the thermodynamic and kinetic stability of chemical structures that may be relevant to prebiotic chemistry, the chemistry that preceded life, and astrobiology. The thesis describes the use of steered molecular dynamics to study the formation of iminoacetonitrile, a hydrogen cyanide dimer and a proposed prebiotic intermediate. The mechanism of iminoacetonitrile formation is found to be consistent with an established hypothesis. However, the reaction is predicted to proceed over a timescale of several months near room temperature, two orders of magnitude slower than the rate of polymer appearance. Future studies into the reactivity of iminoacetonitrile are proposed to better delineate a comparison between theory and experiments.
We investigate the plausibility for a different kind of membrane structure, the azotosome, to form in the frigid hydrocarbon lakes of Titan. Comparisons of the stability of azotosomes relative to the crystal structure of their building block acrylonitrile predict that self-assembly of such membranes is unlikely.
Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry, Physical Chemistry
Can polarity-inverted membranes self-assemble on Titan?
Science advances,; Vol. 6(2020)
Sandström, Hilda and Rahm, Martin. The Formation of Iminoacetonitrile, a Missing Prebiotic Intermediate, in Polar Media
Licentiatuppsatser vid Institutionen för kemi och kemiteknik, Chalmers tekniska högskola: 2020:20
Opponent: Anders Hellman, Chalmers tekniska högskola, Sverige