Tropospheric oxidation of ethyne and But-2-yne. 1. Theoretical mechanistic study.

@article{Maranzana2008TroposphericOO,
  title={Tropospheric oxidation of ethyne and But-2-yne. 1. Theoretical mechanistic study.},
  author={Andrea Maranzana and Giovanni Ghigo and Glauco Tonachini and John R. Barker},
  journal={The journal of physical chemistry. A},
  year={2008},
  volume={112 16},
  pages={3656-65}
}
This paper (part 1) and the following one (part 2) aim to assess the viability of some tropospheric oxidation channels for two symmetrical alkynes, ethyne (acetylene) and but-2-yne. Paper 1 defines the features of the DFT(B3LYP)/6-311G(3df,2p) energy hypersurface and qualitatively considers the practicability of different pathways through the estimate of… CONTINUE READING