Document Type

Honors Project On-Campus Access Only


We performed PBE1PBE, CBS-QB3, EOM-SF-CCSD(dT), and M11L calculations on decomposing reactions of the vinyl-hydroperoxide (VHP) formed in trans-2-butene ozonolysis. Some of the results are compared with literature values calculated at MRCI levels. We found that it is possible to properly predict the electronic structure of singlet diradical species involving in the reactions using relatively small DFT models with the def2TZVP basis set. We further purposed a complete reaction scheme for unimolecular reaction pathways of VHPs and expanded our calculations to larger, methyl-substituted VHPs.



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