Describing Chemical Reactivity with Frontier Molecular Orbitalets

Locality in physical space is critical in understanding chemical reactivity in the analysis of various phenomena and processes in chemistry, biology, and materials science, as exemplified in the concepts of reactive functional groups and active sites. Frontier molecular orbitals (FMOs) pinpoint the locality of chemical bonds that are chemically reactive because of the associated orbital energies and thus have achieved great success in describing chemical reactivity, mainly for small systems. For large systems, however, the delocalization nature of canonical molecular orbitals makes it difficult for FMOs to highlight the locality of the chemical reactivity. To obtain localized molecular orbitals that also…

• DU
  Duke University
• NN
  National Natural Science Foundation of China

  Award: 22073049
• NI
  National Institute of General Medical Sciences

  Award: R01-GM061870
• DO
  Division of Chemistry

  Award: CHE-1900338