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

WANG You; LEI Zhicheng; WU Siying; WANG Xue

doi:10.13296/j.1001-1609.hva.2021.03.023

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

更新时间：2025-04-26

- Conformation Analysis on the Molecule of C5-PFK-Eco-environmentally Friendly Insulating Gas
- High VoltageApparatus Vol. 57, Issue 3, Pages: 152-156(2021)
- 作者机构：
  
  1. 重庆工程职业技术学院
  2. 江苏方天电力技术有限公司
  3. 国网江苏省电力公司检修分公司
  4. 国网重庆市电力公司铜梁区供电分公司
- 作者简介：
- 基金信息：
- DOI：10.13296/j.1001-1609.hva.2021.03.023
  CLC： TM213
- Published：2021
- 稿件说明：
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[1]王悠,雷志城,吴司颖,汪雪.环保型绝缘气体C5-PFK—分子的构象分析[J].高压电器,2021,57(03):152-156.

WANG You, LEI Zhicheng, WU Siying, et al. Conformation Analysis on the Molecule of C5-PFK-Eco-environmentally Friendly Insulating Gas[J]. High voltageapparatus, 2021, 57(3): 152-156.
[1]王悠,雷志城,吴司颖,汪雪.环保型绝缘气体C5-PFK—分子的构象分析[J].高压电器,2021,57(03):152-156. DOI： 10.13296/j.1001-1609.hva.2021.03.023.

WANG You, LEI Zhicheng, WU Siying, et al. Conformation Analysis on the Molecule of C5-PFK-Eco-environmentally Friendly Insulating Gas[J]. High voltageapparatus, 2021, 57(3): 152-156. DOI： 10.13296/j.1001-1609.hva.2021.03.023.

摘要

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

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。

Abstract

At present

C5-PFK

the environmentally friendly insulating gas

has the potential to replace SF

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 ang

les 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.

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