Gutierrez Osvaldo, Iafe Robert G, Houk K N
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
Org Lett. 2009 Oct 1;11(19):4298-301. doi: 10.1021/ol901586t.
The organocatalytic transfer hydrogenation reactions of 3-phenyl-2-cyclopentenone with imidazolidinone catalysts are evaluated using the hybrid density functional (B3LYP/6-31G(d)) theory. The origin of the preference for the (E) iminium transition state is determined, and the stereoselectivity of hydride transfer is investigated.
使用杂化密度泛函(B3LYP/6-31G(d))理论评估了3-苯基-2-环戊烯酮与咪唑烷酮催化剂的有机催化转移氢化反应。确定了(E)亚胺鎓过渡态偏好的起源,并研究了氢化物转移的立体选择性。