The ozonolysis of Z-1,3,3,3-tetrafluoropropene in the troposphere results in the production of trifluoromethane, a strong greenhouse gas, and carbon dioxide. The purpose of this research was to map out this reaction’s pathway, calculate the energies of the intermediates and transition structures, and determine the yield of trifluoromethane and carbon dioxide. Earlier studies had determined a reaction pathway for the simultaneous fission of the C-C and O-O bonds in the primary ozonide. Computational analysis of this pathway did not agree with experimental studies by Dr. Max McGillen. The fission of just the O-O bond in the primary ozonide was added to the reaction pathway and tested for agreement with experiment results. The energies of the intermediates were studied with WebMo, using the function Optimize + Vibrational Frequencies, the ωB97XD theory, and the cc-pVTZ basis set. The energies of the transition structures were studied with WebMo, using the function Transition State optimization, the ωB97XD theory, and the cc-pVTZ basis set. The yields will be determined using RRKM/master equation simulations.

Greenhouse gas production in the ozonolysis of Z-1,3,3,3-tetrafluoropropene

ACS Spring 2022

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