WestCHEM Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral St., Glasgow G1 1XL (UK).
Chemistry. 2013 Sep 27;19(40):13561-8. doi: 10.1002/chem.201300091. Epub 2013 Aug 13.
Soft scorpionates have thus far been seen mainly as a family of ligands. Their chemistry is extended here to the production of novel cationic macrocycles using dihaloalkanes. By replacing the dihaloalkanes with mild oxidising agents (NO(+), I2) we obtain two unique polycyclic heterocycles. The mechanism which leads to the formation of these polycyclic heterocycles is investigated using ab initio DFT calculations.
迄今为止，软蝎子化合物主要被视为一类配体。在这里，我们将其化学性质扩展到使用二卤代烷烃来合成新型阳离子大环化合物。通过用温和的氧化剂（NO(+)，I2）取代二卤代烷烃，我们得到了两种独特的多环杂环化合物。使用从头算 DFT 计算研究了形成这些多环杂环化合物的机制。
