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在RHF/3-21G水平和基组上得到四氢-1-甲氧基-3,3-二苯基-1H,3H-吡咯并[1,2-c][1,3,2]吡唑硼啉(MeO-CBS)催化还原苯乙酮反应过程中,各主要中间体和过渡态的优化结构参数和热化学数据,在此基础上预测反应产物的e.e.%值。在相同水平和基组上与四氢-1-甲基-3,3-二苯基-1H,3H-吡咯并[1,2-c][1,3,2]吡唑硼啉(Me-CBS)的相关计算结果相比较,可以看出:两种催化剂条件下,主要中间体及过渡态的主要结构参数相似,遵循类似的催化机理;四氢-1-甲氧基-3,3-二苯基-1H,3H-吡咯并[1,2-c][1,3,2]吡唑硼啉在反应条件下具有更高的对映选择性。
Tetrahydro-1-methoxy-3,3-diphenyl-1H, 3H-pyrrolo [1,2-c] [1,3,2] pyridine was obtained on the RHF / 3-21G level and on the basis set During the reaction of acetophenone with azoleboron (MeO-CBS), the optimized structural parameters and thermochemical data of the major intermediates and transition states were calculated, and the ee% of the reaction product was predicted. Pyrazolo [1,2-c] [1,3,2] pyrazoleboronic acid (Me) at the same level and on the basis set -CBS). It can be seen that under the two catalyst conditions, the main structural parameters of the main intermediate and transition state are similar, followed by a similar catalytic mechanism; tetrahydro-1-methoxy-3,3 - diphenyl-1H, 3H-pyrrolo [1,2-c] [1,3,2] pyrazolizine has higher enantioselectivity under the reaction conditions.