摘要详情
920 / 2022-09-15 23:44:21
Research on antioxidant property of different ortho-substituted phenolic antioxidant groups based on DFT simulation
Natural ester, Synthetic polyol ester, DFT, Antioxidant property, Molecular orbitals, Phenolic esters
摘要待审
Synthetic polyol esters derived from natural esters have become the direction of development for safe and environmentally friendly liquid insulating oils in recent years. However, the oxidative stability performance of natural ester-based synthetic esters is still inadequate due to the influence of natural ester fatty acid feedstock. Besides, the introduction of phenolic antioxidant groups into the oil molecules via transesterification is a novel way to solve this problem. Phenolic methyl ester is an important raw material for introducing antioxidant groups into the oil molecule during the transesterification modification process, and its antioxidant property is affected by its ortho substituting group. Therefore, in this paper, frontline molecular orbitals, energy gaps and O-H bond dissociation energies of phenolic antioxidant groups under different ortho substituents were obtained by DFT simulation in order to figure out the mono-phenolic group with optimal antioxidant property. The results show that the ortho substitution decreases the energy of LOMO orbital of phenolic ester molecules, making the antioxidant groups more likely to react with alkyl radicals. In addition, the fully hindered phenolic ester with ortho bis-tert-butyl substitution shows the smallest O-H bond dissociation energy due to spatial effects, and are the best monophenolic options for introducing antioxidant groups into oil molecules.
重要日期
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会议日期
09月25日
2022
至09月29日
2022
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08月15日 2022
提前注册日期
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09月10日 2022
报告提交截止日期
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11月10日 2022
注册截止日期
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11月30日 2022
初稿截稿日期
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11月30日 2022
终稿截稿日期
主办单位
IEEE DEIS
承办单位
Chongqing University
联系方式
- Zhengyong Huang
- 61******@qq.com
历届会议
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2020年09月06日 中国 Beijing
2020 IEEE International Conference on High Voltage Engineering and Application -
2018年09月10日 希腊
2018 IEEE International Conference on High Voltage Engineering and Application -
2016年09月19日 中国 Chengdu, China
2016 IEEE International Conference on High Voltage Engineering and Application
