Theoretical chemistry

Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response.

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Latest Research and Reviews

News and Comment

  • Research Highlights |

    A proton-neutral enantioselective Michael addition reaction has been described in which an aryloxide acts as leaving group, proton shuttle and Lewis base.

    • Stephen G. Davey
  • News and Views |

    Lewis acids are shown to react with water, forming a complex with Brønsted acidity able to effectively dope semiconducting polymers through backbone protonation and internal charge transfer.

    • Han Yan
    •  & Wei Ma
  • Research Highlights |

    Models for polyhedral clusters with different symmetries enable us to understand their electronic structures and predict the formation of new clusters.

    • David Schilter
  • News and Views |

    Due to the high oxidation potential of gold, the development of dual gold/photoredox-catalysed processes has been limited by the need for an easily reduced radical source. Now, discovery of an energy transfer photoexcitation process overcomes this limitation, enabling the oxidative addition of iodoalkynes onto organogold intermediates.

    • Euan B. McLean
    •  & Ai-Lan Lee
    Nature Chemistry 11, 760-761
  • News and Views |

    Scientific progress often relies on applying published methodological advances to different problems. With the aim of improving both the uptake and reproducibility of chemical transformations, a new assessment tool has now been developed that provides a clear and easy-to-interpret overview of common factors that affect a synthetic method.

    • James J. Douglas
    Nature Chemistry 11, 683-684