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Keywords:

  • ab initio calculations;
  • cyclizations;
  • cyclobutadienes;
  • electronic structure;
  • phosphorus compounds
Thumbnail image of graphical abstract

An open form of a 2,4-diphosphabicyclobutane is one way to describe the unprecedented structure of the P2C2 heterocycle 1 (Ar = 2,4,6-tBu3C6H2). Ab initio calculations on 1 show that a partially delocalized π system exists with a considerable diradical contribution. Dark red 1 is accessible from ArP [DOUBLE BOND] CCl2 and nBuLi.