Retro-metal-ene versus retro-Aldol: mechanistic insight into Rh-catalysed formal [3+2] cycloaddition.

Song LiuTao ZhangLei ZhuKangbao ZhongJianxian Gong Zhen Yang Ruopeng Bai Yu Lan

Published in: Chemical communications (Cambridge, England) (2018)

Theoretical calculations have been performed to investigate the mechanism and stereoselectivity of rhodium-catalysed intramolecular [3+2] cycloaddition for construction of a substituted hexahydropentalene complex. A new C-C bond cleavage mechanism, retro-Aldol-type, is proposed and verified for this Rh-catalysed [3+2] cycloaddition reaction.

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations
dna binding
energy transfer
transcription factor