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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Reaction mechanism between Cu(II)-enolate complex and O2 as a test case for methodology used in DFT computational

Agnieszka Stańczak1,2, Anna Miłaczewska3, Tomasz Borowski4

  • 1Biotechnology Centre, Silesian University of Technology, ul. Krzywoustego 8, 44-100, Gliwice, Poland.

Journal of Molecular Modeling
|April 26, 2019
PubMed

Keywords:
DioxygenEnolateHeterolytic bond cleavageHomolyticPCM

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When a carbonyl compound is treated with a strong base, the α position gets deprotonated to give a resonance-stabilized intermediate called an enolate. Enolates are ambident nucleophiles because they possess two nucleophilic sites that can attack an electrophile owing to the delocalization of the negative charge between the α carbon and oxygen atoms. When the oxygen atom attacks an electrophile, it is called O-attack, whereas electrophilic attack via the α carbon is known as...
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