Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective

@article{mikiewicz2017CharacterisationOT,
  title={Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective},
  author={Agnieszka {\'C}mikiewicz and A. Gordon and S. Berski},
  journal={Structural Chemistry},
  year={2017},
  volume={29},
  pages={243-255}
}
  • Agnieszka Ćmikiewicz, A. Gordon, S. Berski
  • Published 2017
  • Chemistry
  • Structural Chemistry
  • A prototypical reaction between ammonia and formaldehyde has been investigated at the DFT(M06)/6-311++G(d,p) computational level using the Bonding Evolution Theory (BET). BET is a very useful tool for studying reaction mechanisms as it combines topological analysis of electron localisation function with the catastrophe theory. Each of two studied reactions: H2C=O + NH3 ↔ HO–C(H2)–NH2 (hemiaminal) and HO–C(H2)–NH2 ↔ HN = CH2 (Schiff base) + H2O consists of six steps. Formation of hemiaminal… CONTINUE READING
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