对选定的酸盐作为聚合物材料抗氧化剂的计算研究
A M Karthika1, Tiju Thomas2, Cyril Augustine3,4
1Department of Chemistry, St. Berchmans College (Autonomous), Mahatma Gandhi University, Kottayam, India.
Journal of molecular modeling
|July 3, 2024
概括
这项研究理论上分析了四种有机化合物的抗氧化活性. 计算分析证实了它们在防止聚合物降解方面的有效性,有助于研究抗氧化剂的选择.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 聚合物科学 聚合物科学
背景情况:
- 酸盐 Ester 是聚合物中重要的非变色抗氧化剂.
- 它们通过抑制从氧化物中形成反应性氧和氧基来防止自身氧化.
- 了解抗氧化剂的分子特性是科学研究的关键.
研究的目的:
- 理论上分析四种特定的有机化合物的抗氧化活性:三甲基酸 (m-TMPP),三甲基酸 (TMdtBPP),三甲基酸 (TAPP),三甲基酸 (TAPP) 和三甲基酸 (TMBTTP).
- 用现有的实验数据来验证理论预测.
- 为了证明理论预测在选择有效的抗氧化剂实验研究的实用性.
主要方法:
- 密度函数理论 (DFT) 使用B3LYP/6-31G (d,p) 模型化学.
- 高斯 16 程序包用于化学计算.
- 从优化分子几何形状计算全球反应率,热化学数据,福井函数,分子静电潜力和NMR光谱.
主要成果:
- 对选定的酸盐和酸盐的抗氧化活性进行理论验证.
- 计算数据与现有的实验发现保持一致.
- 理论分析已证明能够预测抗氧化剂的有效性.
结论:
- 理论方法为有机化合物的抗氧化机制提供了宝贵的见解.
- 计算预测可以指导最佳抗氧化剂的选择,节省实验资源.
- 这项研究支持在材料科学和聚合物稳定研究中使用计算化学.
更多相关视频
09:17Reductive Electropolymerization of a Vinyl-containing Poly-pyridyl Complex on Glassy Carbon and Fluorine-doped Tin Oxide Electrodes
Published on: January 30, 2015
11.9K
06:022-Methacryloyloxyethyl Phosphorylcholine Polymer Treatment of Complete Dentures to Inhibit Denture Plaque Deposition
Published on: December 26, 2016
10.3K
相关概念视频
Types of Step-Growth Polymers: Polyesters
2.2K
The introduction of polyesters has brought major development to the textile industry. The wrinkle-free behavior of polyester blends has eliminated the need for starching and ironing clothes.
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the...
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the...
2.2K
Radical Reactivity: Steric Effects
1.9K
The presence of electron-donating, electron-withdrawing, or conjugating groups adjacent to a radical center, imparts electronic stabilization to the radicals. Examples of such electronically-stabilized radicals are triphenylmethyl, tetramethylpiperidine‐N‐oxide, and 2,2‐diphenyl‐1‐picrylhydrazyl. These radicals are remarkably stable and are known as persistent radicals. Some of the persistent radicals can even be isolated and purified.
Along with electronic...
Along with electronic...
1.9K
Radical Autoxidation
2.1K
The oxidation of an organic compound in the presence of air or oxygen is called autoxidation. For example, cumene reacts with oxygen to form hydroperoxide. Autoxidation involves initiation, propagation, and termination steps. Many organic compounds are susceptible to autoxidation—especially ethers in the presence of oxygen, which form hydroperoxides. Even though this reaction is slow, old ether bottles contain small amounts of peroxide, which leads to laboratory explosions during ether...
2.1K
