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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News and Comment

  • Comments and Opinion |

    Radical intermediates are key species in many chemical transformations. Recent advances have provided a new suite of selective radical alkylation reactions. This Comment highlights pioneering studies using alkyl amines that act as radical precursors in a number of catalytic processes by their conversion to alkylpyridinium salts.

    • Duanyang Kong
    • , Patrick J. Moon
    •  & Rylan J. Lundgren
    Nature Catalysis 2, 473-476
  • News and Views |

    A synthetic DNA enzyme catalyses the formation of a native phosphodiester bond between two RNA fragments, but the molecular details of the mechanism remained elusive. Research using computational and biochemical approaches now suggests that the DNA enzyme recruits two magnesium ions to assist in the catalysis of RNA ligation.

    • Claudia Höbartner
    Nature Catalysis 2, 483-484
  • News and Views |

    The selective electrochemical conversion of ketones to value-added products still represents a challenge, due to a lack of fundamental understanding. Now, a principle has been revealed that allows the steering of the electroreduction of aliphatic ketones on platinum by carefully controlling the coordination number of the platinum atoms.

    • Ivana Matanović
    Nature Catalysis 2, 186-187