Quantum chemical study on asymmetric catalysis reduction of imine

来源 :Science in China(Series B) | 被引量 : 0次 | 上传用户:1igang
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The quantum chemical method is employed to study the enantioselective reduction of imine with borane catalyzed by chiral oxazaborolidine. All the structures are optimized completely at the B3LYP/6-31G(d) level. The catalysis property of oxazaborolidine is notable. The reduction goes mainly through the formations of the catalyst-borane adduct, the catalyst-borane-imine ad-duct, and the catalyst-amidoborane adduct and the dissociation of the catalyst-amidoborane ad-duct with the regeneration of the catalyst. The controlling step for the reduction is the dissociation of the catalyst-amidoborane adduct. The main reduced product predicted theoretically is (R )-sec- ondary amine, which is in agreement with the experiment. The quantum chemical method is employed to study the enantioselective reduction of imine with borane catalyzed by chiral oxazaborolidine. All the structures are optimized completely at the B3LYP / 6-31G (d) level. The catalysis property of oxazaborolidine is not available. through the formations of the catalyst-borane adduct, the catalyst-borane-imine ad-duct, and the catalyst-amidoborane adduct and the dissociation of the catalyst-amidoborane ad-duct with the regeneration of the catalyst. The controlling step for the reduction is the dissociation of the catalyst-amidoborane adduct. The main reduced product solutions theoretically is (R) -sec-ondary amine, which is in agreement with the experiment.
其他文献
资源税作为政府调节和补偿的重要手段,是资源利用的一种利益再分配制度。完善资源性产品的价格形成机制,调节资源大省财政收入、完善资源补偿机制,从而更好地保护环境已经成
《花花传奇》向读者揭示了传统思维模式导向下的动物“被异化”与人的异化的社会状况。一方面,人道主义所奉行的以人为中心的思想导致人与事物主客分离;另一方面,由于对物促
自中晚唐起,读杜、学杜、评杜、注杜、研杜者层出不穷,历久不衰,并因此形成专门之学--"杜诗学".金代在杜诗学发展链条上有着自己独特的地位和特点,"杜诗学"这一概念是由金人
基于人类历史的宏观视野之解析表明,历史坐标中的信任包括"习俗型信任"、"契约型信任"和"合作型信任"三种类型.立足实证层面的考察显示,三种信任类型在中国大陆被调研的社区
我们要构建和谐社会,不仅要改变生产方式,更要改变生活与消费方式。经济发展方式的转型决定了研究消费问题的重要性和迫切性。我国未来的经济发展必须实现从投资和出口转向消
How to make machines express emotions would be instrumental in establishing a completely new paradigm for man ma-chine interaction. A new method for simulating
1936年,陇南学者赵子贤先生动员学生收集流传在当时甘肃省西和县各乡各村的乞巧歌,整理为《乞巧歌》一书。其子赵逵夫教授在整理校订出版时题为《西和乞巧歌》。该书收录了大
The phenomenon of fluorescence enhancement for the system of terbium(Ⅲ) with terephthalic acid (benzene-1,4-dicarboxylic acid (TPA)) in the presence of an exce
Alloy thin film for advanced pressure sensors was manufactured by means of ion-beam sputtering SiO_2 insulation film and NiCr thin film on the 17-4PH stainless
The manufacturing process, characteristics, and application results of a rod-like penetrative additive (the penetrative rod)were discussed. The components and f