Theoretical examination of O((1)D) insertion reactions to form methanediol, methoxymethanol, and aminomethanol.

@article{Hays2013TheoreticalEO,
  title={Theoretical examination of O((1)D) insertion reactions to form methanediol, methoxymethanol, and aminomethanol.},
  author={Brian M Hays and Susanna L Widicus Weaver},
  journal={The journal of physical chemistry. A},
  year={2013},
  volume={117 32},
  pages={7142-8}
}
A computational study of O((1)D) insertion reactions with methanol (CH3OH), dimethyl ether (CH3OCH3), and methyl amine (CH3NH2) was performed to guide laboratory investigations of the insertion product molecules methanediol (HOCH2OH), methoxymethanol (CH3OCH2OH), and aminomethanol (HOCH2NH2), respectively. The minimum energy and higher energy conformer geometries of the products were determined at the MP2/aug-cc-pVTZ level of theory, and CCSD(T)/aug-cc-pVTZ calculations were performed on the… CONTINUE READING