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对手性(口恶)唑硼烷催化亚胺不对称还原反应进行了量子化学研究.对反应中间体和过渡态进行了B3LYP/6-31G(d)全优化.(口恶)唑硼烷对亚胺还原的催化作用是显著的.还原反应经历了催化剂-硼烷加合物、催化剂-硼烷-亚胺加合物、催化剂-氨基硼烷加合物的生成,以及催化剂-氨基硼烷加合物的离解并再生催化剂等过程.还原反应的速度控制步骤是(口恶)唑硼烷-氨基硼烷加合物的离解.理论预测的还原产物是与实验吻合的R-手性胺.
The asymmetric reductive reaction of chiral oxazaborolidine was studied by quantum chemistry. The B3LYP / 6-31G (d) optimization of the reaction intermediates and transition states was performed. The catalytic effect of imine reduction is significant.The reduction reaction has undergone the formation of catalyst-borane adduct, catalyst-borane-imine adduct, catalyst-aminoborane adduct, and catalyst-aminoborane Dissociation of adducts and regeneration of catalysts, etc. The rate-controlling step of the reduction reaction is the dissociation of (oxazaborolidine-aminoborane adduct.) The theoretical predicted reduction product is an experimental R-chiral amine .