环保型绝缘气体C5-PFK—分子的构象分析

Conformation Analysis on the Molecule of C5-PFK-Eco-environmentally Friendly Insulating Gas

目前,环保型绝缘气体C5-PFK因其良好的环保性能和绝缘强度,在中低压气体绝缘电气设备中有替代SF_(6)的潜力。C5-PFK分子存在可旋转的C-C单键,在体系中彼此运动碰撞或受到外界能量时,几何构型可能会发生变化,进而造成分子的能量或反应活性等发生变化。文中利用密度泛函理论B3LYP-D3(BJ)方法、TZP基组及高收敛标准对C5-PFK分子进行几何结构优化,然后进行不同二面角的势能扫描,获取了其中4种可能存在的构象异构体,并对它们的几何构型和能量进行了分析,为后续开展C5-PFK热稳定性、表面吸附等研究工作提供一定的理论参考。

At present,C5-PFK,the environmentally friendly insulating gas,has the potential to replace SF_(6)in medi-um and low voltage gas-insulated electrical equipment due to its good environmentally friendly performance and insu-lation strength.C5-PFK molecule has rotatable C-C single bonds.In case of collision each other or exposing to exter-nal energy in the system,the geometrical configuration may change,thus causing the change of energy or reactivity ofthe molecules etc.In this paper,the density functional theory B3LYP-D3(BJ)method,TZP basis set and high conver-gence standard are used for geometrical structure optimization of C5-PFK molecule,and then the potential energyscanning of different dihedral angles is performed and four kinds of possibly existed conformations are obtained.Their geometrical conformation and energy are analyzed,which provide a definite theoretical reference for the subse-quent research work on C5-PFK thermal stability and surface adsorption.