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根据Pauling对杂化轨道的经典论述,Haddon在一组论文中提出了π轨道轴矢模型(π-Orbital Axis Vector)POAV,用以一般性的处理非平面有机共轭分子的杂化轨道和π轨道在空间的取向问题.但是POAV计算公式较繁,且必须借助于编写的计算机程序来实现计算.最近,陈琼也讨论了C_(60),C_(70)的轨道杂化问题,然而他们的π轨道取向是人为给出的,因此结果是近似的.我们在Haddon工作的基础上,由p轨道的矢量合成方案,结合POAV计算中的物理图象,简化了Haddon的处理,首次给出了C_(60)分子中碳原子杂化轨道和π杂化
According to Pauling’s classic discussion of hybrid orbitals, Haddon proposed in a series of papers π-Orbital Axis Vector POAVs to deal generally with hybrid orbitals of non-planar organic conjugated molecules and π Orbit in space orientation problem.But POAV calculation formula is more complex, and must be calculated by means of a computer program.More recently, Chen Qiong also discussed the C_ (60), C_ (70) orbital hybridization problem, but they The π orbit orientation is artificially given, so the result is approximate. Based on Haddon’s work, we simplify the Haddon processing by a vector synthesis scheme for the p-orbit, combined with the physical image in the POAV calculation, for the first time C_ (60) molecules in the carbon hybrid orbital and hybridization