Sequential Rearrangement of 1,2,4Z,7-Tetraenes Involving [1,5]-Hydrogen Migration and Electrocyclization: An Efficient Synthesis of Eight-Membered Cyclic Compounds.

A computational investigation on the seq

A computational investigation on the sequential rearrangement mechanism of 2-allyl-2,4,5-hexatrienaldehyde involving [1,5]-hydrogen migration and 8π-electrocyclization

✍ Yuanqiang Zhu; Yong Guo; Lidong Zhang; Daiqian Xie 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 455 KB

## Abstract The sequential rearrangement reaction mechanism of the 2‐allyl‐2,4,5‐hexatrienaldehyde has been studied at the unrestricted Becke three‐parameter hybrid functional combined with Lee–Yang–Parr correlation functional (UB3LYP)/6‐31G\*\*, Complete Active Space Self‐Consistent Field (CAS (8,