Wei Kan, Yan Liu and Qi Gang Deng Pages 755 - 758 ( 4 )
The novel activation model of multifunction thiourea organocatalysts is examined using density functional theory calculations. The key feature of this model is that the two N-H of thiourea group play different roles in activating substrates, one N-H activates cyclohexenone, and the other N-H and tertiary amine of epiquinine activate the hydroxyl of diphenylphosphine oxide together. More importantly, there is a hydrogen bond between one hydrogen atom in primary amine of catalyst with phenyl ring of diphenylphosphine oxide via a NH-π interaction.
Activation model, DFT, H-bonding activation, organocatalysts, theoretical calculations, thiourea.
College of Chemistry and Chemical Engineering, Qiqihar University, 42 Wenhua Road, Qiqihar, Heilongjiang Province, 161006, P.R. China.