Molecular simulation of enantioselective intermolecular [2+2] photocycloadditions by a chiral organocatalyst in solution

作者：Somekawa Kenichi^*; Ueda Takehiko

来源：Tetrahedron, 2016, 72(44): 7021-7024.

DOI：10.1016/j.tet.2016.09.040

• Enantioselective [2+2] photocycloadditions
• Chiral organocatalyst
• Molecular simulation
• Hydrogen bond
• Photosensitization

The high enantioselective intermolecular [2+2] photocycloadditions by an organocatalyst in solution were simulated to be introduced from the large intermolecular interactions over 14 kcal mol(-1) including a hydrogen bond (12.9 kcal mol(-1)) and pi/pi interactions, and effective triplet sensitization by MOPAC-PM6 method. The catalysis cycle was also inferred.

• 出版日期2016-11-3