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The Novel Activation Model of Multifunction Thiourea Organocatalysts

[ Vol. 11 , Issue. 10 ]

Author(s):

Wei Kan, Yan Liu and Qi Gang Deng   Pages 755 - 758 ( 4 )

Abstract:


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.

Keywords:

Activation model, DFT, H-bonding activation, organocatalysts, theoretical calculations, thiourea.

Affiliation:

College of Chemistry and Chemical Engineering, Qiqihar University, 42 Wenhua Road, Qiqihar, Heilongjiang Province, 161006, P.R. China.

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