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采用量子化学中的密度泛函方法, 在B3LYP/6-311G**水平上研究了不饱和硼烯HClN=B:的重排反应机理。结果表明, 无论是氢原子H迁移还是氯原子Cl迁移都经过1个三元环过渡态,生成直线型产物。但氢原子H迁移是在面内进行, 而氯原子Cl迁移是在面外进行。根据计算结果,详细研究了不饱和硼烯HClN=B:重排反应的热力学及动力学函数, 在此基础上讨论了不饱和硼烯HClN=B:的存在寿命问题。
Using density functional theory in quantum chemistry, the rearrangement mechanism of unsaturated boronate HClN = B: was studied at B3LYP / 6-311G ** level. The results show that either the hydrogen atom H or chlorine atom Cl migrate through a three-membered ring transition state, resulting in a linear product. However, the hydrogen atom H migration is carried out in-plane, while the chlorine atom Cl migration is carried out in the plane. According to the calculation results, the thermodynamic and kinetic functions of unsaturated boronate HClN = B: rearrangement reaction are studied in detail, and the existence lifetime of unsaturated boronate HClN = B: is discussed.