Factors Controlling the Diels–Alder Reactivity of Hetero‐1,3‐Butadienes

作者：Song Yu; Hans M de Bruijn; Dr Dennis Svatunek; Dr Trevor A Hamlin; Prof Dr F Matthias Bickelhaupt

来源：ChemistryOpen, 2018, 7(12): 995-1004.

DOI：10.1002/open.201800193

• Activation strain model
• Density functional calculations
• Hetero-Diels–Alder reaction
• Orbital interactions
• Reactivity

Abstract(#br)We have quantum chemically explored the Diels–Alder reactivities of a systematic series of hetero‐1,3‐butadienes with ethylene by using density functional theory at the BP86/TZ2P level. Activation strain analyses provided physical insight into the factors controlling the relative cycloa...

• 单位
  Leiden University