摘要
本文利用Hellmann-Feynman力的abinitio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、[2.2.1]螺桨烷、[2.2.2]螺桨烷的重叠力f°、等效点电荷q°、键的弯曲角α、张力f、键合力F、胁变能(?)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.
In the present work, the calculation formulae 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. We have calculated the overlapping forces f^0 and the corresponding equivalent point charges, the angle a of the bent bonds, the strain f^0, the bonding force F and the strain energy s of the bent bonds of [1.1.1] propellane, [2.1.1] propellane, [2.2.1] propellane and [2.2.2] propellane. We have also investigated the stabilities and the bonding behavior of these high strained molecules. The theoretical predictions are all in good agreement with the experimental results.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1991年第6期546-552,共7页
Acta Chimica Sinica
