小螺桨烷的"弯键"研究

本文利用Hellmann-Feynman力的ab initio计算程序ABHF, 定义了小螺桨烷中弯键的张力、胁变能、键弯曲角等公式, 计算了1.1.1]螺桨烷、2.1.1]螺桨烷、2.2.2]螺桨烷2.2.2]螺浆烷的重垒力f^0、等效点电荷q^0、键的弯曲角α、张力f、键合力F、胁变能ε等。对这种具有较高键张力的分子进行了稳定性和成键特性等方面的研究, 计算及理论分析结果满意地解释了实验事实。

Study on bent bonds in small propellanes

The formula for the calculation of the strain, the strain energy, and the angles of the bent bonds in small propellanes are proposed by using the ab initio program ABHF for calculating Hellmann-Feynman forces. The overlapping forces f0 and the corresponding equivalent point charges, the angle a of the bent bonds, the strain f0, the bonding force F and the strain energy d of the bent bonds of 1.1.1] propellane, 2.1.1] propellane, 2.2.1] propellane and 2.2.2] propellane were calculated The stabilities and the bonding behavior of these high strained mols. were also investigated. The theor. predictions are all in good agreement with the experimental results.